From 330510f813563d02f2b13d2e0761f2de5f162bc0 Mon Sep 17 00:00:00 2001 From: Patrick Avery Date: Thu, 7 Jul 2016 16:13:35 -0400 Subject: [PATCH] Added fill unit cell and periodic distance calc Used a parser to retrieve and sort all space group transforms from Open Babel at data/space-groups.txt. Added them to spacegroupdata.h. Added some readers to spacegroups.cpp for these transforms. Then, the fill unit cell features were added. Tests were added as well to demonstrate that it works. Finally, a periodic distance calculator was also added to unitcell.h (it is used in fillUnitCell()). --- avogadro/core/spacegroupdata.h | 533 ++++++++++++++++++ avogadro/core/spacegroups.cpp | 173 ++++++ avogadro/core/spacegroups.h | 30 + avogadro/core/unitcell.h | 35 ++ avogadro/qtplugins/spacegroup/spacegroup.cpp | 65 +++ avogadro/qtplugins/spacegroup/spacegroup.h | 2 + tests/core/CMakeLists.txt | 2 +- .../{spglibtest.cpp => spacegrouptest.cpp} | 133 ++++- 8 files changed, 969 insertions(+), 4 deletions(-) rename tests/core/{spglibtest.cpp => spacegrouptest.cpp} (69%) diff --git a/avogadro/core/spacegroupdata.h b/avogadro/core/spacegroupdata.h index 424efd90a..66657dc86 100644 --- a/avogadro/core/spacegroupdata.h +++ b/avogadro/core/spacegroupdata.h @@ -770,6 +770,539 @@ const char* space_group_setting[] = { "", "1", "2", "", "", "1", "2", "1", "2", "", ""}; +const char* space_group_transforms[] = { + "", + "x,y,z", + "x,y,z -x,-y,-z", + "x,y,z -x,y,-z", + "x,y,z -x,-y,z", + "x,y,z x,-y,-z", + "x,y,z -x,1/2+y,-z", + "x,y,z -x,-y,1/2+z", + "x,y,z 1/2+x,-y,-z", + "x,y,z -x,y,-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z", + "x,y,z -x,y,-z x,1/2+y,1/2+z -x,1/2+y,1/2-z", + "x,y,z -x,y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z", + "x,y,z -x,-y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z", + "x,y,z -x,-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z", + "x,y,z -x,-y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z", + "x,y,z x,-y,-z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z", + "x,y,z x,-y,-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z", + "x,y,z x,-y,-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z", + "x,y,z x,-y,z", + "x,y,z x,y,-z", + "x,y,z -x,y,z", + "x,y,z x,-y,1/2+z", + "x,y,z 1/2+x,-y,1/2+z", + "x,y,z 1/2+x,-y,z", + "x,y,z 1/2+x,y,-z", + "x,y,z 1/2+x,1/2+y,-z", + "x,y,z x,1/2+y,-z", + "x,y,z -x,1/2+y,z", + "x,y,z -x,1/2+y,1/2+z", + "x,y,z -x,y,1/2+z", + "x,y,z x,-y,z 1/2+x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z x,-y,z x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z x,-y,z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z x,y,-z x,1/2+y,1/2+z x,1/2+y,1/2-z", + "x,y,z x,y,-z 1/2+x,y,1/2+z 1/2+x,y,1/2-z", + "x,y,z x,y,-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,y,z 1/2+x,y,1/2+z 1/2-x,y,1/2+z", + "x,y,z -x,y,z 1/2+x,1/2+y,z 1/2-x,1/2+y,z", + "x,y,z -x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,1/2+z x,1/2+y,1/2+z 1/2+x,1/2-y,z", + "x,y,z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,z x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,1/2+z 1/2+x,1/2+y,z x,1/2-y,1/2+z", + "x,y,z x,-y,1/2+z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,z", + "x,y,z 1/2+x,y,-z x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z x,1/2+y,-z 1/2+x,y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z x,1/2+y,-z 1/2+x,1/2+y,1/2+z 1/2+x,y,1/2-z", + "x,y,z x,1/2+y,-z 1/2+x,y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z 1/2+x,1/2+y,-z x,1/2+y,1/2+z 1/2+x,y,1/2-z", + "x,y,z 1/2+x,y,-z 1/2+x,1/2+y,1/2+z x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,1/2+y,1/2+z 1/2+x,1/2+y,z 1/2-x,y,1/2+z", + "x,y,z -x,y,1/2+z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,1/2+y,z 1/2+x,1/2+y,1/2+z 1/2-x,y,1/2+z", + "x,y,z -x,y,-z -x,-y,-z x,-y,z", + "x,y,z -x,-y,z -x,-y,-z x,y,-z", + "x,y,z x,-y,-z -x,-y,-z -x,y,z", + "x,y,z -x,1/2+y,-z -x,-y,-z x,1/2-y,z", + "x,y,z -x,-y,1/2+z -x,-y,-z x,y,1/2-z", + "x,y,z 1/2+x,-y,-z -x,-y,-z 1/2-x,y,z", + "x,y,z -x,y,-z -x,-y,-z x,-y,z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,z", + "x,y,z -x,y,-z -x,-y,-z x,-y,z x,1/2+y,1/2+z -x,1/2+y,1/2-z -x,1/2-y,1/2-z x,1/2-y,1/2+z", + "x,y,z -x,y,-z -x,-y,-z x,-y,z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z", + "x,y,z -x,-y,z -x,-y,-z x,y,-z x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2-y,1/2-z x,1/2+y,1/2-z", + "x,y,z -x,-y,z -x,-y,-z x,y,-z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,-y,1/2-z 1/2+x,y,1/2-z", + "x,y,z -x,-y,z -x,-y,-z x,y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z", + "x,y,z x,-y,-z -x,-y,-z -x,y,z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2-x,-y,1/2-z 1/2-x,y,1/2+z", + "x,y,z x,-y,-z -x,-y,-z -x,y,z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2-x,1/2+y,z", + "x,y,z x,-y,-z -x,-y,-z -x,y,z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,1/2-z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z", + "x,y,z 1/2-x,y,1/2-z -x,-y,-z 1/2+x,-y,1/2+z", + "x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z", + "x,y,z 1/2-x,-y,z -x,-y,-z 1/2+x,y,-z", + "x,y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,1/2+y,-z", + "x,y,z -x,1/2-y,z -x,-y,-z x,1/2+y,-z", + "x,y,z x,1/2-y,-z -x,-y,-z -x,1/2+y,z", + "x,y,z x,1/2-y,1/2-z -x,-y,-z -x,1/2+y,1/2+z", + "x,y,z x,-y,1/2-z -x,-y,-z -x,y,1/2+z", + "x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z", + "x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,1/2+z -x,-y,-z 1/2+x,y,1/2-z", + "x,y,z 1/2-x,1/2-y,1/2+z -x,-y,-z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,1/2-y,1/2+z -x,-y,-z x,1/2+y,1/2-z", + "x,y,z 1/2+x,1/2-y,-z -x,-y,-z 1/2-x,1/2+y,z", + "x,y,z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2-x,1/2+y,1/2+z", + "x,y,z 1/2+x,-y,1/2-z -x,-y,-z 1/2-x,y,1/2+z", + "x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2-x,y,1/2-z -x,-y,-z 1/2+x,-y,1/2+z x,1/2+y,1/2+z 1/2-x,1/2+y,-z -x,1/2-y,1/2-z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z x,1/2-y,1/2+z", + "x,y,z 1/2-x,y,-z -x,-y,-z 1/2+x,-y,z x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2-x,y,1/2-z -x,-y,-z 1/2+x,-y,1/2+z 1/2+x,1/2+y,z -x,1/2+y,1/2-z 1/2-x,1/2-y,-z x,1/2-y,1/2+z", + "x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,z -x,-y,-z 1/2+x,y,-z x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z -x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z", + "x,y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,1/2+y,-z 1/2+x,y,1/2+z -x,1/2-y,1/2+z 1/2-x,-y,1/2-z x,1/2+y,1/2-z", + "x,y,z -x,1/2-y,z -x,-y,-z x,1/2+y,-z 1/2+x,1/2+y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,1/2-z 1/2+x,y,1/2-z", + "x,y,z -x,1/2-y,z -x,-y,-z x,1/2+y,-z 1/2+x,y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,-y,1/2-z 1/2+x,1/2+y,1/2-z", + "x,y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,1/2+y,-z x,1/2+y,1/2+z 1/2-x,-y,1/2+z -x,1/2-y,1/2-z 1/2+x,y,1/2-z", + "x,y,z 1/2-x,-y,z -x,-y,-z 1/2+x,y,-z 1/2+x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2-x,1/2-y,1/2-z x,1/2+y,1/2-z", + "x,y,z x,1/2-y,-z -x,-y,-z -x,1/2+y,z 1/2+x,y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,-y,1/2-z 1/2-x,1/2+y,1/2+z", + "x,y,z x,1/2-y,1/2-z -x,-y,-z -x,1/2+y,1/2+z 1/2+x,1/2+y,z 1/2+x,-y,1/2-z 1/2-x,1/2-y,-z 1/2-x,y,1/2+z", + "x,y,z x,-y,1/2-z -x,-y,-z -x,y,1/2+z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,-z 1/2-x,1/2-y,1/2-z 1/2-x,1/2+y,z", + "x,y,z x,-y,1/2-z -x,-y,-z -x,y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2+z", + "x,y,z x,1/2-y,1/2-z -x,-y,-z -x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2-y,-z 1/2-x,-y,1/2-z 1/2-x,1/2+y,z", + "x,y,z x,1/2-y,-z -x,-y,-z -x,1/2+y,z 1/2+x,1/2+y,1/2+z 1/2+x,-y,1/2-z 1/2-x,1/2-y,1/2-z 1/2-x,y,1/2+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z", + "x,y,z -x,-y,1/2+z -x,y,1/2-z x,-y,-z", + "x,y,z 1/2+x,-y,-z 1/2-x,-y,z -x,y,-z", + "x,y,z -x,1/2+y,-z x,1/2-y,-z -x,-y,z", + "x,y,z -x,-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z", + "x,y,z x,-y,-z -x,1/2-y,1/2+z -x,1/2+y,1/2-z", + "x,y,z -x,y,-z 1/2+x,-y,1/2-z 1/2-x,-y,1/2+z", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z", + "x,y,z -x,-y,1/2+z -x,y,1/2-z x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,-z", + "x,y,z 1/2+x,-y,-z 1/2-x,-y,z -x,y,-z x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,1/2+z -x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,-z x,1/2-y,-z -x,-y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,-y,1/2+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z", + "x,y,z x,-y,-z -x,-y,z -x,y,-z x,1/2+y,1/2+z x,1/2-y,1/2-z -x,1/2-y,1/2+z -x,1/2+y,1/2-z", + "x,y,z -x,y,-z x,-y,-z -x,-y,z 1/2+x,y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2-x,-y,1/2+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/2-x,y,-z x,-y,1/2-z", + "x,y,z -x,-y,z x,-y,z -x,y,z", + "x,y,z x,-y,-z x,y,-z x,-y,z", + "x,y,z -x,y,-z -x,y,z x,y,-z", + "x,y,z -x,-y,1/2+z x,-y,1/2+z -x,y,z", + "x,y,z -x,-y,1/2+z -x,y,1/2+z x,-y,z", + "x,y,z 1/2+x,-y,-z 1/2+x,y,-z x,-y,z", + "x,y,z 1/2+x,-y,-z x,y,-z 1/2+x,-y,z", + "x,y,z -x,1/2+y,-z x,y,-z -x,1/2+y,z", + "x,y,z -x,1/2+y,-z x,1/2+y,-z -x,y,z", + "x,y,z -x,-y,z x,-y,1/2+z -x,y,1/2+z", + "x,y,z x,-y,-z 1/2+x,y,-z 1/2+x,-y,z", + "x,y,z -x,y,-z -x,1/2+y,z x,1/2+y,-z", + "x,y,z -x,-y,z 1/2+x,-y,z 1/2-x,y,z", + "x,y,z -x,-y,z -x,1/2+y,z x,1/2-y,z", + "x,y,z x,-y,-z x,1/2+y,-z x,1/2-y,z", + "x,y,z x,-y,-z x,-y,1/2+z x,y,1/2-z", + "x,y,z -x,y,-z -x,y,1/2+z x,y,1/2-z", + "x,y,z -x,y,-z 1/2+x,y,-z 1/2-x,y,z", + "x,y,z -x,-y,1/2+z 1/2+x,-y,z 1/2-x,y,1/2+z", + "x,y,z -x,-y,1/2+z -x,1/2+y,z x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,-z x,1/2+y,-z 1/2+x,1/2-y,z", + "x,y,z 1/2+x,-y,-z x,-y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,1/2+y,-z -x,y,1/2+z x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,-z 1/2+x,y,-z 1/2-x,1/2+y,z", + "x,y,z -x,-y,z x,1/2-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z -x,-y,z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z 1/2+x,1/2-y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z 1/2-x,1/2+y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z x,1/2+y,1/2-z -x,1/2+y,1/2+z", + "x,y,z 1/2-x,-y,1/2+z 1/2+x,-y,1/2+z -x,y,z", + "x,y,z -x,1/2+y,1/2+z -x,1/2-y,1/2+z x,-y,z", + "x,y,z 1/2+x,1/2-y,-z 1/2+x,1/2+y,-z x,-y,z", + "x,y,z 1/2+x,-y,1/2-z 1/2+x,-y,1/2+z x,y,-z", + "x,y,z -x,1/2+y,1/2-z -x,1/2+y,1/2+z x,y,-z", + "x,y,z 1/2-x,1/2+y,-z 1/2+x,1/2+y,-z -x,y,z", + "x,y,z -x,-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z x,-y,-z x,1/2+y,1/2-z x,1/2-y,1/2+z", + "x,y,z -x,y,-z 1/2-x,y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,-y,1/2+z 1/2+x,1/2-y,z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,1/2+z 1/2-x,1/2+y,z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,-z x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,-z x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,-z 1/2-x,y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,-z 1/2+x,y,1/2-z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z x,-y,-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,-y,z x,-y,z -x,y,z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z x,-y,-z x,y,-z x,-y,z x,1/2+y,1/2+z x,1/2-y,1/2+z x,1/2-y,1/2-z x,1/2+y,1/2-z", + "x,y,z -x,y,-z -x,y,z x,y,-z 1/2+x,y,1/2+z 1/2-x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,-y,1/2+z x,-y,1/2+z -x,y,z 1/2+x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,-y,1/2+z -x,y,1/2+z x,-y,z 1/2+x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z", + "x,y,z 1/2+x,-y,-z 1/2+x,y,-z x,-y,z x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,-z 1/2+x,-y,z x,y,-z x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,1/2-y,1/2+z x,1/2+y,1/2-z", + "x,y,z -x,1/2+y,-z -x,1/2+y,z x,y,-z 1/2+x,y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,1/2+y,-z x,1/2+y,-z -x,y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,y,1/2+z", + "x,y,z -x,-y,z -x,y,1/2+z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z x,-y,-z 1/2+x,-y,z 1/2+x,y,-z x,1/2+y,1/2+z x,1/2-y,1/2-z 1/2+x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,y,-z x,1/2+y,-z -x,1/2+y,z 1/2+x,y,1/2+z 1/2-x,y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,z x,-y,z -x,y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z -x,-y,z -x,y,z x,-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z x,y,-z x,-y,z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z x,-y,z x,y,-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,1/2-y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z -x,y,z x,y,-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z x,y,-z -x,y,z x,1/2+y,1/2+z -x,1/2+y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z", + "x,y,z -x,-y,z x,1/2-y,z -x,1/2+y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,-y,1/2+z -x,y,1/2+z", + "x,y,z -x,-y,z 1/2-x,y,z 1/2+x,-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z -x,y,1/2+z x,-y,1/2+z", + "x,y,z x,-y,-z x,y,1/2-z x,-y,1/2+z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,y,-z 1/2+x,-y,z", + "x,y,z x,-y,-z x,1/2-y,z x,1/2+y,-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,-y,z 1/2+x,y,-z", + "x,y,z -x,y,-z 1/2-x,y,z 1/2+x,y,-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z -x,1/2+y,z x,1/2+y,-z", + "x,y,z -x,y,-z x,y,1/2-z -x,y,1/2+z x,1/2+y,1/2+z -x,1/2+y,1/2-z x,1/2+y,-z -x,1/2+y,z", + "x,y,z -x,-y,z 1/2+x,-y,z 1/2-x,y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,z -x,1/2+y,z x,1/2-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z x,-y,-z x,1/2+y,-z x,1/2-y,z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z x,-y,-z x,-y,1/2+z x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,y,-z -x,y,1/2+z x,y,1/2-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,y,-z 1/2+x,y,-z 1/2-x,y,z x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2-x,y,1/2+z", + "x,y,z -x,-y,z 1/2-x,1/2+y,z 1/2+x,1/2-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z -x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z x,-y,-z x,1/2+y,1/2-z x,1/2-y,1/2+z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,1/2+y,-z 1/2+x,1/2-y,z", + "x,y,z x,-y,-z x,1/2-y,1/2+z x,1/2+y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,-y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,y,-z 1/2-x,y,1/2+z 1/2+x,y,1/2-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z -x,1/2+y,1/2+z x,1/2+y,1/2-z", + "x,y,z -x,y,-z 1/2+x,y,1/2-z 1/2-x,y,1/2+z x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z", + "x,y,z -x,-y,z x,-y,z -x,y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2+z -x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z x,-y,-z x,y,-z x,-y,z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,1/2+y,-z 1/2+x,1/2-y,z x,1/2+y,1/2+z x,1/2-y,1/2-z x,1/2+y,1/2-z x,1/2-y,1/2+z", + "x,y,z -x,y,-z -x,y,z x,y,-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2+y,-z x,1/2+y,1/2+z -x,1/2+y,1/2-z -x,1/2+y,1/2+z x,1/2+y,1/2-z 1/2+x,y,1/2+z 1/2-x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,y,1/2-z", + "x,y,z -x,-y,z 1/4+x,1/4-y,1/4+z 1/4-x,1/4+y,1/4+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 3/4+x,1/4-y,3/4+z 3/4-x,1/4+y,3/4+z x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/4+x,3/4-y,3/4+z 1/4-x,3/4+y,3/4+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 3/4+x,3/4-y,1/4+z 3/4-x,3/4+y,1/4+z", + "x,y,z x,-y,-z 1/4+x,1/4+y,1/4-z 1/4+x,1/4-y,1/4+z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 3/4+x,3/4+y,1/4-z 3/4+x,3/4-y,1/4+z 1/2+x,y,1/2+z 1/2+x,-y,1/2-z 3/4+x,1/4+y,3/4-z 3/4+x,1/4-y,3/4+z x,1/2+y,1/2+z x,1/2-y,1/2-z 1/4+x,3/4+y,3/4-z 1/4+x,3/4-y,3/4+z", + "x,y,z -x,y,-z 1/4-x,1/4+y,1/4+z 1/4+x,1/4+y,1/4-z x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/4-x,3/4+y,3/4+z 1/4+x,3/4+y,3/4-z 1/2+x,1/2+y,z 1/2-x,1/2+y,-z 3/4-x,3/4+y,1/4+z 3/4+x,3/4+y,1/4-z 1/2+x,y,1/2+z 1/2-x,y,1/2-z 3/4-x,1/4+y,3/4+z 3/4+x,1/4+y,3/4-z", + "x,y,z -x,-y,z x,-y,z -x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z x,-y,-z x,y,-z x,-y,z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,y,-z -x,y,z x,y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z x,-y,1/2+z -x,y,1/2+z", + "x,y,z x,-y,-z x,1/2+y,1/2-z x,1/2-y,1/2+z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,-z 1/2+x,-y,z", + "x,y,z -x,y,-z 1/2-x,y,1/2+z 1/2+x,y,1/2-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z -x,1/2+y,z x,1/2+y,-z", + "x,y,z -x,-y,z 1/2+x,-y,z 1/2-x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z x,1/2-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z -x,-y,z -x,1/2+y,z x,1/2-y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z x,1/2+y,-z x,1/2-y,z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z", + "x,y,z x,-y,-z x,-y,1/2+z x,y,1/2-z 1/2+x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 1/2+x,1/2-y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z -x,y,1/2+z x,y,1/2-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2+y,-z", + "x,y,z -x,y,-z 1/2+x,y,-z 1/2-x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z 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"x,y,z x,-y,1/2-z 1/2-x,y,-z 1/2-x,-y,1/2+z -x,-y,-z -x,y,1/2+z 1/2+x,-y,z 1/2+x,y,1/2-z", + "x,y,z -x,y,1/2-z x,1/2-y,-z -x,1/2-y,1/2+z -x,-y,-z x,-y,1/2+z -x,1/2+y,z x,1/2+y,1/2-z", + "x,y,z 1/2-x,y,-z -x,1/2-y,z 1/2+x,1/2-y,-z -x,-y,-z 1/2+x,-y,z x,1/2+y,-z 1/2-x,1/2+y,z", + "x,y,z -x,-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z -x,-y,-z x,y,-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z x,-y,-z -x,1/2-y,1/2+z -x,1/2+y,1/2-z -x,-y,-z -x,y,z x,1/2+y,1/2-z x,1/2-y,1/2+z", + "x,y,z -x,y,-z 1/2+x,-y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z x,-y,z 1/2-x,y,1/2+z 1/2+x,y,1/2-z", + "x,y,z 1/2-x,1/2-y,z -x,1/2+y,1/2-z 1/2+x,-y,1/2-z -x,-y,-z 1/2+x,1/2+y,-z x,1/2-y,1/2+z 1/2-x,y,1/2+z", + "x,y,z x,1/2-y,1/2-z 1/2-x,-y,1/2+z 1/2-x,1/2+y,-z -x,-y,-z -x,1/2+y,1/2+z 1/2+x,y,1/2-z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,y,1/2-z 1/2+x,1/2-y,-z -x,1/2-y,1/2+z -x,-y,-z 1/2+x,-y,1/2+z 1/2-x,1/2+y,z x,1/2+y,1/2-z", + "x,y,z -x,-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,-z -x,-y,-z x,y,1/2-z x,1/2-y,1/2+z -x,1/2+y,z", + "x,y,z -x,-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,y,-z -x,-y,-z x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,z", + "x,y,z 1/2+x,-y,-z 1/2-x,-y,1/2+z -x,y,1/2-z -x,-y,-z 1/2-x,y,z 1/2+x,y,1/2-z x,-y,1/2+z", + "x,y,z 1/2+x,-y,-z 1/2-x,1/2+y,-z -x,1/2-y,z -x,-y,-z 1/2-x,y,z 1/2+x,1/2-y,z x,1/2+y,-z", + "x,y,z -x,1/2+y,-z 1/2+x,1/2-y,-z 1/2-x,-y,z -x,-y,-z x,1/2-y,z 1/2-x,1/2+y,z 1/2+x,y,-z", + "x,y,z -x,1/2+y,-z -x,1/2-y,1/2+z x,-y,1/2-z -x,-y,-z x,1/2-y,z x,1/2+y,1/2-z -x,y,1/2+z", + "x,y,z -x,-y,z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z -x,-y,-z x,y,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z x,-y,-z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z -x,-y,-z -x,y,z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,y,-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,1/2+z -x,-y,-z x,-y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2+y,1/2-z", + "x,y,z -x,-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z x,-y,z -x,y,z", + "x,y,z 1/2-x,1/2-y,z -x,1/2+y,-z 1/2+x,-y,-z -x,-y,-z 1/2+x,1/2+y,-z x,1/2-y,z 1/2-x,y,z", + "x,y,z -x,1/2+y,1/2+z x,-y,z x,y,-z -x,1/2-y,1/2-z x,-y,-z -x,1/2+y,1/2-z -x,1/2-y,1/2+z", + "x,y,z -x,1/2+y,1/2+z x,1/2-y,z x,y,1/2-z -x,-y,-z x,1/2-y,1/2-z -x,1/2+y,-z -x,-y,1/2+z", + "x,y,z -x,y,z 1/2+x,-y,1/2+z x,y,-z 1/2-x,-y,1/2-z 1/2+x,-y,1/2-z -x,y,-z 1/2-x,-y,1/2+z", + "x,y,z 1/2-x,y,z 1/2+x,-y,1/2+z x,y,1/2-z -x,-y,-z 1/2+x,-y,-z 1/2-x,y,1/2-z -x,-y,1/2+z", + "x,y,z 1/2-x,1/2-y,1/2+z -x,y,1/2-z 1/2+x,1/2-y,-z -x,-y,-z 1/2+x,1/2+y,1/2-z x,-y,1/2+z 1/2-x,1/2+y,z", + "x,y,z 1/2-x,1/2-y,1/2+z x,-y,1/2-z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2+y,1/2-z -x,y,1/2+z 1/2+x,1/2-y,z", + "x,y,z 1/2+x,1/2-y,1/2-z 1/2-x,-y,z -x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2+y,1/2+z 1/2+x,y,-z x,1/2-y,1/2+z", + "x,y,z 1/2+x,1/2-y,1/2-z 1/2-x,y,-z -x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z 1/2+x,-y,z x,1/2+y,1/2-z", + "x,y,z 1/2-x,1/2+y,1/2-z x,1/2-y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2+x,1/2-y,1/2+z -x,1/2+y,z 1/2+x,y,1/2-z", + "x,y,z 1/2-x,1/2+y,1/2-z -x,1/2-y,z 1/2+x,-y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z x,1/2+y,-z 1/2-x,y,1/2+z", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,1/2-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,1/2+y,-z -x,-y,-z x,1/2+y,1/2-z 1/2-x,y,1/2+z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,-z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,1/2-y,1/2+z 1/2+x,-y,-z 1/2-x,1/2+y,1/2-z -x,-y,-z x,1/2+y,1/2-z 1/2-x,y,z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,1/2-y,-z -x,-y,1/2+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2+y,z x,y,1/2-z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2+x,-y,1/2-z -x,1/2+y,-z 1/2-x,1/2-y,1/2+z -x,-y,-z 1/2-x,y,1/2+z x,1/2-y,z 1/2+x,1/2+y,1/2-z", + "x,y,z 1/2-x,y,z x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z -x,-y,-z 1/2+x,-y,-z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z", + "x,y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z x,y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,-z -x,-y,1/2+z", + "x,y,z -x,-y,1/2+z -x,y,1/2-z x,-y,-z -x,-y,-z x,y,1/2-z x,-y,1/2+z -x,y,z 1/2+x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,y,1/2+z x,-y,z x,y,1/2-z -x,-y,-z x,-y,1/2-z -x,y,-z -x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,1/2+z", + "x,y,z 1/2-x,y,z x,-y,z 1/2+x,-y,-z -x,-y,-z 1/2+x,y,-z -x,y,-z 1/2-x,-y,z x,1/2+y,1/2+z 1/2-x,1/2+y,1/2+z x,1/2-y,1/2+z 1/2+x,1/2-y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z", + "x,y,z 1/2-x,y,z 1/2+x,-y,z x,y,-z -x,-y,-z 1/2+x,-y,-z 1/2-x,y,-z -x,-y,z x,1/2+y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,1/2-y,1/2+z", + "x,y,z -x,1/2+y,z x,1/2-y,z x,y,-z -x,-y,-z x,1/2-y,-z -x,1/2+y,-z -x,-y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2+x,y,1/2-z 1/2-x,-y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,-y,1/2+z", + "x,y,z -x,y,z x,1/2-y,z x,1/2+y,-z -x,-y,-z x,-y,-z -x,1/2+y,-z -x,1/2-y,z 1/2+x,y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2-y,1/2+z 1/2+x,1/2+y,1/2-z 1/2-x,-y,1/2-z 1/2+x,-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2+z", + "x,y,z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,-y,-z -x,-y,-z x,1/2+y,1/2-z x,1/2-y,1/2+z -x,y,z 1/2+x,1/2+y,z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z 1/2-x,1/2+y,z", + "x,y,z -x,1/2+y,1/2+z x,-y,z x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2-z -x,y,-z -x,1/2-y,1/2+z 1/2+x,1/2+y,z 1/2-x,y,1/2+z 1/2+x,1/2-y,z 1/2+x,y,1/2-z 1/2-x,1/2-y,-z 1/2+x,-y,1/2-z 1/2-x,1/2+y,-z 1/2-x,-y,1/2+z", + "x,y,z 1/2-x,1/2+y,z x,-y,z 1/2+x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,-z -x,y,-z 1/2-x,1/2-y,z x,1/2+y,1/2+z 1/2-x,y,1/2+z x,1/2-y,1/2+z 1/2+x,y,1/2-z -x,1/2-y,1/2-z 1/2+x,-y,1/2-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z", + "x,y,z 1/2-x,1/2+y,z 1/2+x,1/2-y,z x,y,-z -x,-y,-z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z -x,-y,z x,1/2+y,1/2+z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2-x,y,1/2-z -x,1/2-y,1/2+z", + "x,y,z -x,1/2+y,1/2+z x,1/2-y,1/2+z x,y,-z -x,-y,-z x,1/2-y,1/2-z -x,1/2+y,1/2-z -x,-y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,z 1/2+x,1/2-y,z 1/2+x,y,1/2-z 1/2-x,-y,1/2-z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z 1/2-x,-y,1/2+z", + "x,y,z -x,y,z x,1/2-y,1/2+z x,1/2+y,1/2-z -x,-y,-z x,-y,-z -x,1/2+y,1/2-z -x,1/2-y,1/2+z 1/2+x,y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2-y,z 1/2+x,1/2+y,-z 1/2-x,-y,1/2-z 1/2+x,-y,1/2-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z -x,-y,-z x,y,-z x,-y,z -x,y,z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z -x,-y,-z x,y,-z -x,y,z x,-y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2-z -x,1/2+y,1/2-z -x,1/2-y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z -x,-y,-z x,y,-z -x,y,z x,-y,z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,y,1/2-z 1/2-x,-y,1/2-z 1/2+x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z -x,-y,z -x,y,1/2-z x,-y,1/2-z -x,-y,-z x,y,-z x,-y,1/2+z -x,y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z 1/2-x,-y,z x,-y,-z 1/2-x,y,-z -x,-y,-z 1/2+x,y,-z -x,y,z 1/2+x,-y,z x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z -x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,1/2-y,z x,1/2-y,-z -x,y,-z -x,-y,-z x,1/2+y,-z -x,1/2+y,z x,-y,z 1/2+x,y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,y,1/2-z 1/2-x,-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z -x,1/2-y,z -x,1/2+y,-z x,-y,-z -x,-y,-z x,1/2+y,-z x,1/2-y,z -x,y,z 1/2+x,1/2+y,z 1/2-x,-y,z 1/2-x,y,-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,y,-z 1/2+x,-y,z 1/2-x,1/2+y,z", + "x,y,z -x,1/2-y,z x,1/2-y,-z -x,y,-z -x,-y,-z x,1/2+y,-z -x,1/2+y,z x,-y,z 1/2+x,1/2+y,z 1/2-x,-y,z 1/2+x,-y,-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,-z 1/2+x,y,-z 1/2-x,y,z 1/2+x,1/2-y,z", + "x,y,z -x,-y,1/2+z x,-y,1/2-z -x,y,-z -x,-y,-z x,y,1/2-z -x,y,1/2+z x,-y,z# x,1/2+y,1/2+z -x,1/2-y,z x,1/2-y,-z -x,1/2+y,1/2-z -x,1/2-y,1/2-z x,1/2+y,-z -x,1/2+y,z x,1/2-y,1/2+z", + "x,y,z -x,-y,z x,-y,1/2-z -x,y,1/2-z -x,-y,-z x,y,-z -x,y,1/2+z x,-y,1/2+z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,-z -x,1/2+y,-z -x,1/2-y,1/2-z x,1/2+y,1/2-z -x,1/2+y,z x,1/2-y,z", + "x,y,z -x,-y,z x,-y,1/2-z -x,y,1/2-z -x,-y,-z x,y,-z -x,y,1/2+z x,-y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,-z 1/2-x,y,-z# 1/2-x,-y,1/2-z 1/2+x,y,1/2-z 1/2-x,y,z 1/2+x,-y,z", + "x,y,z -x,-y,1/2+z x,-y,-z -x,y,1/2-z -x,-y,-z x,y,1/2-z -x,y,z x,-y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,z 1/2+x,-y,1/2-z 1/2-x,y,-z 1/2-x,-y,1/2-z 1/2+x,y,-z 1/2-x,y,1/2+z 1/2+x,-y,z", + "x,y,z 1/2-x,1/2-y,z -x,y,-z 1/2+x,1/2-y,-z -x,1/2-y,1/2-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2+y,z -x,-y,z 1/2-x,1/2+y,-z x,-y,-z 1/2-x,-y,1/2-z x,1/2+y,1/2-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z 1/2-x,-y,z -x,y,1/2-z 1/2+x,-y,1/2-z -x,-y,-z 1/2+x,y,-z x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2+y,z -x,1/2-y,z 1/2-x,1/2+y,1/2-z x,1/2-y,1/2-z 1/2-x,1/2-y,-z x,1/2+y,-z 1/2+x,1/2-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z 1/2-x,1/2-y,z -x,y,-z 1/2+x,1/2-y,-z -x,1/2-y,1/2-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2+y,z -x,-y,z 1/2-x,1/2+y,-z x,-y,-z 1/2-x,-y,1/2-z x,1/2+y,1/2-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z", + "x,y,z -x,1/2-y,z x,-y,1/2-z -x,1/2+y,1/2-z -x,-y,-z x,1/2+y,-z -x,y,1/2+z x,1/2-y,1/2+z 1/2+x,1/2+y,z 1/2-x,-y,z 1/2+x,1/2-y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2-y,-z 1/2+x,y,-z 1/2-x,1/2+y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z 1/2-x,-y,1/2-z 1/2+x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2-z -x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,z x,-y,1/2-z 1/2-x,y,1/2-z -x,-y,-z 1/2+x,y,-z -x,y,1/2+z 1/2+x,-y,1/2+z x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z x,1/2-y,-z 1/2-x,1/2+y,-z -x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z -x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z 1/2-x,-y,1/2-z 1/2+x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2-z -x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,1/2+z x,-y,1/2-z 1/2-x,y,-z -x,-y,-z 1/2+x,y,1/2-z -x,y,1/2+z 1/2+x,-y,z x,1/2+y,1/2+z 1/2-x,1/2-y,z x,1/2-y,-z 1/2-x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2+y,-z -x,1/2+y,z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z -x,1/2-y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z x,1/2-y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z -x,1/2-y,1/2+z x,1/2-y,-z -x,y,1/2-z -x,-y,-z x,1/2+y,1/2-z -x,1/2+y,z x,-y,1/2+z 1/2+x,y,1/2+z 1/2-x,1/2-y,z+ 1/2+x,1/2-y,1/2-z 1/2-x,y,-z 1/2-x,-y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,-y,z", + "x,y,z -x,-y,z x,-y,-z -x,y,-z -x,1/2-y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z x,1/2-y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z -x,1/2-y,z x,1/2-y,1/2-z -x,y,1/2-z -x,-y,-z x,1/2+y,-z -x,1/2+y,1/2+z x,-y,1/2+z 1/2+x,y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z 1/2-x,y,-z 1/2-x,-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,-y,z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z -x,-y,-z x,y,-z x,-y,z -x,y,z x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z -x,1/2-y,1/2-z x,1/2+y,1/2-z x,1/2-y,1/2+z -x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2-x,-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z", + "x,y,z -x,y,-z 1/4-x,1/4-y,1/4-z 1/4+x,1/4-y,1/4+z x,-y,-z -x,-y,z 1/4-x,1/4+y,1/4+z 1/4+x,1/4+y,1/4-z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z -x,1/2+y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2+y,-z 1/4-x,3/4-y,3/4-z 3/4-x,1/4-y,3/4-z 3/4-x,3/4-y,1/4-z 1/4+x,3/4-y,3/4+z 3/4+x,1/4-y,3/4+z 3/4+x,3/4-y,1/4+z x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z 1/4-x,3/4+y,3/4+z 3/4-x,1/4+y,3/4+z 3/4-x,3/4+y,1/4+z 1/4+x,3/4+y,3/4-z 3/4+x,1/4+y,3/4-z 3/4+x,3/4+y,1/4-z", + "x,y,z 1/4-x,1/4-y,z x,1/4-y,1/4-z 1/4-x,y,1/4-z -x,-y,-z 3/4+x,3/4+y,-z -x,3/4+y,3/4+z 3/4+x,-y,3/4+z x,1/2+y,1/2+z 1/4-x,3/4-y,1/2+z x,3/4-y,3/4-z 1/4-x,1/2+y,3/4-z -x,1/2-y,1/2-z 3/4+x,1/4+y,1/2-z -x,1/4+y,1/4+z 3/4+x,1/2-y,1/4+z 1/2+x,y,1/2+z 3/4-x,1/4-y,1/2+z 1/2+x,1/4-y,3/4-z 3/4-x,y,3/4-z 1/2-x,-y,1/2-z 1/4+x,3/4+y,1/2-z 1/2-x,3/4+y,1/4+z 1/4+x,-y,1/4+z 1/2+x,1/2+y,z 3/4-x,3/4-y,z 1/2+x,3/4-y,1/4-z 3/4-x,1/2+y,1/4-z 1/2-x,1/2-y,-z 1/4+x,1/4+y,-z 1/2-x,1/4+y,3/4+z 1/4+x,1/2-y,3/4+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z -x,-y,-z x,y,-z x,-y,z -x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z -x,-y,z x,-y,1/2-z -x,y,1/2-z -x,-y,-z x,y,-z -x,y,1/2+z x,-y,1/2+z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2-y,z", + "x,y,z 1/2-x,-y,z x,-y,-z 1/2-x,y,-z -x,-y,-z 1/2+x,y,-z -x,y,z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2+x,1/2-y,1/2-z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z x,1/2+y,1/2-z 1/2-x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z -x,1/2-y,z x,1/2-y,-z -x,y,-z -x,-y,-z x,1/2+y,-z -x,1/2+y,z x,-y,z 1/2+x,1/2+y,1/2+z 1/2-x,-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2-x,y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/2-x,y,-z x,-y,1/2-z 1/2-x,1/2-y,1/2-z x,1/2+y,-z 1/2+x,-y,z -x,y,1/2+z", + "x,y,z 1/2-x,-y,z x,1/2-y,-z -x,y,1/2-z -x,-y,-z 1/2+x,y,-z -x,1/2+y,z x,-y,1/2+z 1/2+x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,1/2-z x,1/2+y,1/2-z 1/2-x,y,1/2+z 1/2+x,1/2-y,z", + "x,y,z -x,1/2-y,z -x,1/2+y,-z x,-y,-z -x,-y,-z x,1/2+y,-z x,1/2-y,z -x,y,z 1/2+x,1/2+y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,1/2-y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,y,1/2-z 1/2+x,-y,1/2+z 1/2-x,1/2+y,1/2+z", + "x,y,z 1/2-x,-y,z 1/2+x,-y,-z -x,y,-z -x,-y,-z 1/2+x,y,-z 1/2-x,y,z x,-y,z 1/2+x,1/2+y,1/2+z -x,1/2-y,1/2+z x,1/2-y,1/2-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z x,1/2+y,1/2-z -x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,-y,1/2+z x,-y,1/2-z -x,y,-z -x,-y,-z x,y,1/2-z -x,y,1/2+z x,-y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,z 1/2+x,1/2-y,-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,1/2+z", + "x,y,z -x,-y,z x,1/2-y,-z -x,1/2+y,-z -x,-y,-z x,y,-z -x,1/2+y,z x,1/2-y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+x,-y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,1/2+z", + "x,y,z -x,-y,z 1/2+x,-y,-z 1/2-x,y,-z -x,-y,-z x,y,-z 1/2-x,y,z 1/2+x,-y,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z x,1/2-y,1/2-z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z -x,1/2+y,1/2+z x,1/2-y,1/2+z", + "x,y,z -x,-y,1/2+z x,-y,-z -x,y,1/2-z -x,-y,-z x,y,1/2-z -x,y,z x,-y,1/2+z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z", + "x,y,z -x,-y,z -y,x,z y,-x,z", + "x,y,z -x,-y,1/2+z -y,x,1/4+z y,-x,3/4+z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z", + "x,y,z -x,-y,1/2+z -y,x,3/4+z y,-x,1/4+z", + "x,y,z -x,-y,z -y,x,z y,-x,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z", + "x,y,z 1/2-x,1/2-y,1/2+z -y,1/2+x,1/4+z 1/2+y,-x,3/4+z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-y,x,3/4+z y,1/2-x,1/4+z", + "x,y,z -x,-y,z y,-x,-z -y,x,-z", + "x,y,z -x,-y,z y,-x,-z -y,x,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,-y,-z x,y,-z y,-x,-z -y,x,-z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z -x,-y,-z x,y,-z y,-x,1/2-z -y,x,1/2-z", + "x,y,z -x,-y,z 1/2-y,1/2+x,z 1/2+y,1/2-x,z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z y,-x,-z -y,x,-z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,z y,1/2-x,z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,-z -y,1/2+x,-z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z y,-x,-z -y,x,-z", + "x,y,z 1/2-x,1/2-y,z -y,1/2+x,1/2+z 1/2+y,-x,1/2+z -x,-y,-z 1/2+x,1/2+y,-z y,1/2-x,1/2-z 1/2-y,x,1/2-z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,-y,-z x,y,-z y,-x,-z -y,x,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z", + "x,y,z 1/2-x,1/2-y,1/2+z -y,1/2+x,1/4+z 1/2+y,-x,3/4+z -x,1/2-y,1/4-z 1/2+x,y,3/4-z y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-y,x,3/4+z y,1/2-x,1/4+z 1/2-x,-y,3/4-z x,1/2+y,1/4-z 1/2+y,1/2-x,1/2-z -y,x,-z", + "x,y,z 1/2-x,-y,1/2+z 3/4-y,1/4+x,1/4+z 3/4+y,3/4-x,3/4+z -x,-y,-z 1/2+x,y,1/2-z 1/4+y,3/4-x,3/4-z 1/4-y,1/4+x,1/4-z 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/4-y,3/4+x,3/4+z 1/4+y,1/4-x,1/4+z 1/2-x,1/2-y,1/2-z x,1/2+y,-z 3/4+y,1/4-x,1/4-z 3/4-y,3/4+x,3/4-z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,y,-z x,-y,-z y,x,-z -y,-x,-z", + "x,y,z -x,-y,z 1/2-y,1/2+x,z 1/2+y,1/2-x,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z y,x,-z -y,-x,-z", + "x,y,z -x,-y,1/2+z -y,x,1/4+z y,-x,3/4+z -x,y,-z x,-y,1/2-z y,x,3/4-z -y,-x,1/4-z", + "x,y,z -x,-y,1/2+z 1/2-y,1/2+x,1/4+z 1/2+y,1/2-x,3/4+z 1/2-x,1/2+y,1/4-z 1/2+x,1/2-y,3/4-z y,x,-z -y,-x,1/2-z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z -x,y,-z x,-y,-z y,x,1/2-z -y,-x,1/2-z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z y,x,-z -y,-x,-z", + "x,y,z -x,-y,1/2+z -y,x,3/4+z y,-x,1/4+z -x,y,-z x,-y,1/2-z y,x,1/4-z -y,-x,3/4-z", + "x,y,z -x,-y,1/2+z 1/2-y,1/2+x,3/4+z 1/2+y,1/2-x,1/4+z 1/2-x,1/2+y,3/4-z 1/2+x,1/2-y,1/4-z y,x,-z -y,-x,1/2-z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,y,-z x,-y,-z y,x,-z -y,-x,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z", + "x,y,z 1/2-x,1/2-y,1/2+z -y,1/2+x,1/4+z 1/2+y,-x,3/4+z 1/2-x,y,3/4-z x,1/2-y,1/4-z 1/2+y,1/2+x,1/2-z -y,-x,-z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-y,x,3/4+z y,1/2-x,1/4+z -x,1/2+y,1/4-z 1/2+x,-y,3/4-z y,x,-z 1/2-y,1/2-x,1/2-z", + "x,y,z -x,-y,z -y,x,z y,-x,z x,-y,z -x,y,z -y,-x,z y,x,z", + "x,y,z -x,-y,z -y,x,z y,-x,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2-y,1/2-x,z 1/2+y,1/2+x,z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z x,-y,1/2+z -x,y,1/2+z -y,-x,z y,x,z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z -y,-x,z y,x,z", + "x,y,z -x,-y,z -y,x,z y,-x,z x,-y,1/2+z -x,y,1/2+z -y,-x,1/2+z y,x,1/2+z", + "x,y,z -x,-y,z -y,x,z y,-x,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z x,-y,z -x,y,z -y,-x,1/2+z y,x,1/2+z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z -y,x,z y,-x,z x,-y,z -x,y,z -y,-x,z y,x,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z -y,x,z y,-x,z x,-y,1/2+z -x,y,1/2+z 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1/2+y,1/2-x,z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z y,x,1/2-z -y,-x,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,-z y,-x,-z -y,x,-z x,-y,1/2+z -x,y,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,z y,1/2-x,z -x,1/2+y,1/2-z 1/2+x,-y,1/2-z 1/2+y,1/2+x,1/2-z -y,-x,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,-z -y,1/2+x,-z x,1/2-y,1/2+z 1/2-x,y,1/2+z 1/2-y,1/2-x,1/2+z y,x,1/2+z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z -x,y,-z x,-y,-z y,x,1/2-z -y,-x,1/2-z -x,-y,-z x,y,-z y,-x,1/2-z -y,x,1/2-z x,-y,z -x,y,z -y,-x,1/2+z y,x,1/2+z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z -x,y,1/2-z x,-y,1/2-z y,x,-z -y,-x,-z -x,-y,-z x,y,-z y,-x,1/2-z -y,x,1/2-z x,-y,1/2+z -x,y,1/2+z -y,-x,z y,x,z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z -x,y,1/2-z x,-y,1/2-z 1/2+y,1/2+x,-z 1/2-y,1/2-x,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z y,-x,-z -y,x,-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z -y,-x,1/2+z y,x,1/2+z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,1/2+z y,1/2-x,1/2+z 1/2-x,y,-z x,1/2-y,-z y,x,1/2-z 1/2-y,1/2-x,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,1/2-z -y,1/2+x,1/2-z 1/2+x,-y,z -x,1/2+y,z -y,-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z -x,y,-z x,-y,-z 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z y,-x,-z -y,x,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z -y,-x,z y,x,z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,1/2+z y,1/2-x,1/2+z 1/2-x,y,1/2-z x,1/2-y,1/2-z y,x,-z 1/2-y,1/2-x,-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,1/2-z -y,1/2+x,1/2-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z -y,-x,z 1/2+y,1/2+x,z", + "x,y,z -x,-y,z -y,x,1/2+z y,-x,1/2+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z -x,-y,-z x,y,-z y,-x,1/2-z -y,x,1/2-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z y,x,-z -y,-x,-z -x,-y,-z x,y,-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z -y,-x,z y,x,z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z y,x,-z -y,-x,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z y,-x,-z -y,x,-z x,-y,z -x,y,z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,1/2+z y,1/2-x,1/2+z -x,1/2+y,-z 1/2+x,-y,-z 1/2+y,1/2+x,1/2-z -y,-x,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,1/2-z -y,1/2+x,1/2-z x,1/2-y,z 1/2-x,y,z 1/2-y,1/2-x,1/2+z y,x,1/2+z", + "x,y,z -x,-y,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z y,x,1/2-z -y,-x,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z y,-x,-z -y,x,-z x,-y,1/2+z -x,y,1/2+z 1/2-y,1/2-x,z 1/2+y,1/2+x,z", + "x,y,z 1/2-x,1/2-y,z 1/2-y,x,1/2+z y,1/2-x,1/2+z -x,1/2+y,1/2-z 1/2+x,-y,1/2-z 1/2+y,1/2+x,-z -y,-x,-z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,1/2-z -y,1/2+x,1/2-z x,1/2-y,1/2+z 1/2-x,y,1/2+z 1/2-y,1/2-x,z y,x,z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,y,-z x,-y,-z y,x,-z -y,-x,-z -x,-y,-z x,y,-z y,-x,-z -y,x,-z x,-y,z -x,y,z -y,-x,z y,x,z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z", + "x,y,z -x,-y,z -y,x,z y,-x,z -x,y,1/2-z x,-y,1/2-z y,x,1/2-z -y,-x,1/2-z -x,-y,-z x,y,-z y,-x,-z -y,x,-z x,-y,1/2+z -x,y,1/2+z -y,-x,1/2+z y,x,1/2+z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+y,1/2+x,-z 1/2-y,1/2-x,-z 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z 1/2-y,1/2-x,z 1/2+y,1/2+x,z", + "x,y,z 1/2-x,1/2-y,1/2+z -y,1/2+x,1/4+z 1/2+y,-x,3/4+z 1/2-x,y,3/4-z x,1/2-y,1/4-z 1/2+y,1/2+x,1/2-z -y,-x,-z -x,1/2-y,1/4-z 1/2+x,y,3/4-z y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,1/2+z -x,y,z 1/2-y,-x,3/4+z y,1/2+x,1/4+z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-y,x,3/4+z y,1/2-x,1/4+z -x,1/2+y,1/4-z 1/2+x,-y,3/4-z y,x,-z 1/2-y,1/2-x,1/2-z 1/2-x,-y,3/4-z x,1/2+y,1/4-z 1/2+y,1/2-x,1/2-z -y,x,-z x,-y,z 1/2-x,1/2+y,1/2+z -y,1/2-x,1/4+z 1/2+y,x,3/4+z", + "x,y,z 1/2-x,-y,1/2+z 1/4-y,3/4+x,1/4+z 1/4+y,1/4-x,3/4+z 1/2-x,y,1/2-z x,-y,-z 1/4+y,3/4+x,1/4-z 1/4-y,1/4-x,3/4-z -x,-y,-z 1/2+x,y,1/2-z 3/4+y,1/4-x,3/4-z 3/4-y,3/4+x,1/4-z 1/2+x,-y,1/2+z -x,y,z 3/4-y,1/4-x,3/4+z 3/4+y,3/4+x,1/4+z 1/2+x,1/2+y,1/2+z -x,1/2-y,z 3/4-y,1/4+x,3/4+z 3/4+y,3/4-x,1/4+z -x,1/2+y,-z 1/2+x,1/2-y,1/2-z 3/4+y,1/4+x,3/4-z 3/4-y,3/4-x,1/4-z 1/2-x,1/2-y,1/2-z x,1/2+y,-z 1/4+y,3/4-x,1/4-z 1/4-y,1/4+x,3/4-z x,1/2-y,z 1/2-x,1/2+y,1/2+z 1/4-y,3/4-x,1/4+z 1/4+y,1/4+x,3/4+z", + "x,y,z 1/2-x,1/2-y,1/2+z -y,1/2+x,1/4+z 1/2+y,-x,3/4+z 1/2-x,y,1/4-z x,1/2-y,3/4-z 1/2+y,1/2+x,-z -y,-x,1/2-z -x,1/2-y,1/4-z 1/2+x,y,3/4-z y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2-y,z -x,y,1/2+z 1/2-y,-x,1/4+z y,1/2+x,3/4+z 1/2+x,1/2+y,1/2+z -x,-y,z 1/2-y,x,3/4+z y,1/2-x,1/4+z -x,1/2+y,3/4-z 1/2+x,-y,1/4-z y,x,1/2-z 1/2-y,1/2-x,-z 1/2-x,-y,3/4-z x,1/2+y,1/4-z 1/2+y,1/2-x,1/2-z -y,x,-z x,-y,1/2+z 1/2-x,1/2+y,z -y,1/2-x,3/4+z 1/2+y,x,1/4+z", + "x,y,z 1/2-x,-y,1/2+z 1/4-y,3/4+x,1/4+z 1/4+y,1/4-x,3/4+z 1/2-x,y,-z x,-y,1/2-z 1/4+y,3/4+x,3/4-z 1/4-y,1/4-x,1/4-z -x,-y,-z 1/2+x,y,1/2-z 3/4+y,1/4-x,3/4-z 3/4-y,3/4+x,1/4-z 1/2+x,-y,z -x,y,1/2+z 3/4-y,1/4-x,1/4+z 3/4+y,3/4+x,3/4+z 1/2+x,1/2+y,1/2+z -x,1/2-y,z 3/4-y,1/4+x,3/4+z 3/4+y,3/4-x,1/4+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 3/4+y,1/4+x,1/4-z 3/4-y,3/4-x,3/4-z 1/2-x,1/2-y,1/2-z x,1/2+y,-z 1/4+y,3/4-x,1/4-z 1/4-y,1/4+x,3/4-z x,1/2-y,1/2+z 1/2-x,1/2+y,z 1/4-y,3/4-x,3/4+z 1/4+y,1/4+x,1/4+z", + "x,y,z -y,x-y,z y-x,-x,z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z", + "x,y,z -y,x-y,z y-x,-x,z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3+y-x,1/3-x,1/3+z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3+y-x,2/3-x,2/3+z", + "x,y,z z,x,y y,z,x", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,-z y,y-x,-z x-y,x,-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,-z y,y-x,-z x-y,x,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3+y-x,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3+y-x,1/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3+y-x,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3+y-x,2/3-z 1/3+x-y,2/3+x,2/3-z", + "x,y,z z,x,y y,z,x -x,-y,-z -z,-x,-y -y,-z,-x", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,-z y-x,y,-z x,x-y,-z", + "x,y,z -y,x-y,z y-x,-x,z y,x,-z x-y,-y,-z -x,y-x,-z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z -y,-x,2/3-z y-x,y,1/3-z x,x-y,-z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z y,x,-z x-y,-y,2/3-z -x,y-x,1/3-z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z -y,-x,1/3-z y-x,y,2/3-z x,x-y,-z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z y,x,-z x-y,-y,1/3-z -x,y-x,2/3-z", + "x,y,z -y,x-y,z -x+y,-x,z y,x,-z -x,-x+y,-z x-y,-y,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3+y,1/3+x,1/3-z 2/3-x,1/3-x+y,1/3-z 2/3+x-y,1/3-y,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3+y,2/3+x,2/3-z 1/3-x,2/3-x+y,2/3-z 1/3+x-y,2/3-y,2/3-z", + "x,y,z z,x,y y,z,x -y,-x,-z -z,-y,-x -x,-z,-y", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,z y-x,y,z x,x-y,z", + "x,y,z -y,x-y,z y-x,-x,z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z y,x,-z x-y,-y,-z -x,y-x,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3+y-x,1/3-x,1/3+z 2/3+y,1/3+x,1/3-z 2/3+x-y,1/3-y,1/3-z 2/3-x,1/3+y-x,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3+y-x,2/3-x,2/3+z 1/3+y,2/3+x,2/3-z 1/3+x-y,2/3-y,2/3-z 1/3-x,2/3+y-x,2/3-z", + "x,y,z z,x,y y,z,x y,x,z x,z,y z,y,x", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3+y-x,1/3-x,1/3+z 2/3-y,1/3-x,5/6+z 2/3+y-x,1/3+y,5/6+z 2/3+x,1/3+x-y,5/6+z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3+y-x,2/3-x,2/3+z 1/3-y,2/3-x,1/6+z 1/3+y-x,2/3+y,1/6+z 1/3+x,2/3+x-y,1/6+z", + "x,y,z z,x,y y,z,x 1/2+y,1/2+x,1/2+z 1/2+x,1/2+z,1/2+y 1/2+z,1/2+y,1/2+x", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,-z y-x,y,-z x,x-y,-z -x,-y,-z y,y-x,-z x-y,x,-z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z -x,-y,-z y,y-x,-z x-y,x,-z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z y,x,-z x-y,-y,-z -x,y-x,-z -x,-y,-z y,y-x,-z x-y,x,-z -y,-x,z y-x,y,z x,x-y,z", + "x,y,z -y,x-y,z y-x,-x,z y,x,1/2-z x-y,-y,1/2-z -x,y-x,1/2-z -x,-y,-z y,y-x,-z x-y,x,-z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z", + "x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z", + "x,y,z z,x,y y,z,x -y,-x,-z -x,-z,-y -z,-y,-x -x,-y,-z -z,-x,-y -y,-z,-x y,x,z x,z,y z,y,x", + "x,y,z -y,x-y,z -x+y,-x,z y,x,-z+1/2 -x,-x+y,-z+1/2 x-y,-y,-z+1/2 -x,-y,-z y,-x+y,-z x-y,x,-z -y,-x,z-1/2 x,x-y,z-1/2 -x+y,y,z-1/2 x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 y+2/3,x+1/3,-z+5/6 -x+2/3,-x+y+1/3,-z+5/6 x-y+2/3,-y+1/3,-z+5/6 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 -y+2/3,-x+1/3,z-1/6 x+2/3,x-y+1/3,z-1/6 -x+y+2/3,y+1/3,z-1/6 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 y+1/3,x+2/3,-z+7/6 -x+1/3,-x+y+2/3,-z+7/6 x-y+1/3,-y+2/3,-z+7/6 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 -y+1/3,-x+2/3,z+1/6 x+1/3,x-y+2/3,z+1/6 -x+y+1/3,y+2/3,z+1/6", + "x,y,z z,x,y y,z,x 1/2-y,1/2-x,1/2-z 1/2-x,1/2-z,1/2-y 1/2-z,1/2-y,1/2-x -x,-y,-z -z,-x,-y -y,-z,-x 1/2+y,1/2+x,1/2+z 1/2+x,1/2+z,1/2+y 1/2+z,1/2+y,1/2+x", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z -x,-y,1/2+z y,y-x,5/6+z x-y,x,1/6+z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z -x,-y,1/2+z y,y-x,1/6+z x-y,x,5/6+z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z -x,-y,z y,y-x,2/3+z x-y,x,1/3+z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z -x,-y,z y,y-x,1/3+z x-y,x,2/3+z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z x,y,-z -y,x-y,-z y-x,-x,-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z -x,-y,-z y,y-x,-z x-y,x,-z x,y,-z -y,x-y,-z y-x,-x,-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z -x,-y,-z y,y-x,-z x-y,x,-z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z y,x,-z x-y,-y,-z -x,y-x,-z -y,-x,-z y-x,y,-z x,x-y,-z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z -x,-y,1/2+z y,y-x,5/6+z x-y,x,1/6+z y,x,1/3-z x-y,-y,-z -x,y-x,2/3-z -y,-x,5/6-z y-x,y,1/2-z x,x-y,1/6-z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z -x,-y,1/2+z y,y-x,1/6+z x-y,x,5/6+z y,x,2/3-z x-y,-y,-z -x,y-x,1/3-z -y,-x,1/6-z y-x,y,1/2-z x,x-y,5/6-z", + "x,y,z -y,x-y,2/3+z y-x,-x,1/3+z -x,-y,z y,y-x,2/3+z x-y,x,1/3+z y,x,2/3-z x-y,-y,-z -x,y-x,1/3-z -y,-x,2/3-z y-x,y,-z x,x-y,1/3-z", + "x,y,z -y,x-y,1/3+z y-x,-x,2/3+z -x,-y,z y,y-x,1/3+z x-y,x,2/3+z y,x,1/3-z x-y,-y,-z -x,y-x,2/3-z -y,-x,1/3-z y-x,y,-z x,x-y,2/3-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,-z x-y,-y,-z -x,y-x,-z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z -y,-x,z y-x,y,z x,x-y,z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z -y,-x,z y-x,y,z x,x-y,z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z x,y,-z -y,x-y,-z y-x,-x,-z -y,-x,z y-x,y,z x,x-y,z -y,-x,-z y-x,y,-z x,x-y,-z", + "x,y,z -y,x-y,z y-x,-x,z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z -y,-x,-z y-x,y,-z x,x-y,-z", + "x,y,z -y,x-y,z y-x,-x,z x,y,-z -y,x-y,-z y-x,-x,-z y,x,-z x-y,-y,-z -x,y-x,-z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z y,x,-z x-y,-y,-z -x,y-x,-z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z y,x,-z x-y,-y,-z -x,y-x,-z -y,-x,-z y-x,y,-z x,x-y,-z -x,-y,-z y,y-x,-z x-y,x,-z x,y,-z -y,x-y,-z y-x,-x,-z -y,-x,z y-x,y,z x,x-y,z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,z y,y-x,z x-y,x,z y,x,1/2-z x-y,-y,1/2-z -x,y-x,1/2-z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z -x,-y,-z y,y-x,-z x-y,x,-z x,y,-z -y,x-y,-z y-x,-x,-z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,1/2-z x-y,-y,1/2-z -x,y-x,1/2-z -y,-x,-z y-x,y,-z x,x-y,-z -x,-y,-z y,y-x,-z x-y,x,-z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z y,x,z x-y,-y,z -x,y-x,z", + "x,y,z -y,x-y,z y-x,-x,z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,-z x-y,-y,-z -x,y-x,-z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z -x,-y,-z y,y-x,-z x-y,x,-z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,z y-x,y,z x,x-y,z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+z,x,1/2+y 1/2+z,-x,1/2-y 1/2-z,-x,1/2+y 1/2-z,x,1/2-y 1/2+y,z,1/2+x 1/2-y,z,1/2-x 1/2+y,-z,1/2-x 1/2-y,-z,1/2+x 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+z,1/2+x,y 1/2+z,1/2-x,-y 1/2-z,1/2-x,y 1/2-z,1/2+x,-y 1/2+y,1/2+z,x 1/2-y,1/2+z,-x 1/2+y,1/2-z,-x 1/2-y,1/2-z,x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+z,1/2+x,1/2+y 1/2+z,1/2-x,1/2-y 1/2-z,1/2-x,1/2+y 1/2-z,1/2+x,1/2-y 1/2+y,1/2+z,1/2+x 1/2-y,1/2+z,1/2-x 1/2+y,1/2-z,1/2-x 1/2-y,1/2-z,1/2+x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/2-x,y,-z x,-y,1/2-z 1/2+z,1/2+x,1/2+y z,-x,1/2-y -z,1/2-x,y 1/2-z,x,-y 1/2+y,1/2+z,1/2+x 1/2-y,z,-x y,-z,1/2-x -y,1/2-z,x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-z,1/2-x,1/2-y 1/2-z,1/2+x,1/2+y 1/2+z,1/2+x,1/2-y 1/2+z,1/2-x,1/2+y 1/2-y,1/2-z,1/2-x 1/2+y,1/2-z,1/2+x 1/2-y,1/2+z,1/2+x 1/2+y,1/2+z,1/2-x", + "x,y,z 1/2-x,1/2-y,z 1/2-x,y,1/2-z x,1/2-y,1/2-z z,x,y z,1/2-x,1/2-y 1/2-z,1/2-x,y 1/2-z,x,1/2-y y,z,x 1/2-y,z,1/2-x y,1/2-z,1/2-x 1/2-y,1/2-z,x -x,-y,-z 1/2+x,1/2+y,-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z -z,-x,-y -z,1/2+x,1/2+y 1/2+z,1/2+x,-y 1/2+z,-x,1/2+y -y,-z,-x 1/2+y,-z,1/2+x -y,1/2+z,1/2+x 1/2+y,1/2+z,-x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x -x,1/2-y,1/2-z x,1/2+y,1/2-z x,1/2-y,1/2+z -x,1/2+y,1/2+z -z,1/2-x,1/2-y -z,1/2+x,1/2+y z,1/2+x,1/2-y 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3/4-x,y,3/4-z 1/2+x,1/4-y,3/4-z 1/2+z,x,1/2+y 1/2+z,1/4-x,3/4-y 3/4-z,1/4-x,1/2+y 3/4-z,x,3/4-y 1/2+y,z,1/2+x 3/4-y,z,3/4-x 1/2+y,1/4-z,3/4-x 3/4-y,1/4-z,1/2+x 1/2-x,-y,1/2-z 1/4+x,3/4+y,1/2-z 1/4+x,-y,1/4+z 1/2-x,3/4+y,1/4+z 1/2-z,-x,1/2-y 1/2-z,3/4+x,1/4+y 1/4+z,3/4+x,1/2-y 1/4+z,-x,1/4+y 1/2-y,-z,1/2-x 1/4+y,-z,1/4+x 1/2-y,3/4+z,1/4+x 1/4+y,3/4+z,1/2-x 1/2+x,1/2+y,z 3/4-x,3/4-y,z 3/4-x,1/2+y,1/4-z 1/2+x,3/4-y,1/4-z 1/2+z,1/2+x,y 1/2+z,3/4-x,1/4-y 3/4-z,3/4-x,y 3/4-z,1/2+x,1/4-y 1/2+y,1/2+z,x 3/4-y,1/2+z,1/4-x 1/2+y,3/4-z,1/4-x 3/4-y,3/4-z,x 1/2-x,1/2-y,-z 1/4+x,1/4+y,-z 1/4+x,1/2-y,3/4+z 1/2-x,1/4+y,3/4+z 1/2-z,1/2-x,-y 1/2-z,1/4+x,3/4+y 1/4+z,1/4+x,-y 1/4+z,1/2-x,3/4+y 1/2-y,1/2-z,-x 1/4+y,1/2-z,3/4+x 1/2-y,1/4+z,3/4+x 1/4+y,1/4+z,-x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+z,1/2+x,1/2+y 1/2+z,1/2-x,1/2-y 1/2-z,1/2-x,1/2+y 1/2-z,1/2+x,1/2-y 1/2+y,1/2+z,1/2+x 1/2-y,1/2+z,1/2-x 1/2+y,1/2-z,1/2-x 1/2-y,1/2-z,1/2+x 1/2-x,1/2-y,1/2-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2-z,1/2-x,1/2-y 1/2-z,1/2+x,1/2+y 1/2+z,1/2+x,1/2-y 1/2+z,1/2-x,1/2+y 1/2-y,1/2-z,1/2-x 1/2+y,1/2-z,1/2+x 1/2-y,1/2+z,1/2+x 1/2+y,1/2+z,1/2-x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z -z,-x,-y 1/2-z,1/2+x,y 1/2+z,x,1/2-y z,1/2-x,1/2+y -y,-z,-x y,1/2-z,1/2+x 1/2-y,1/2+z,x 1/2+y,z,1/2-x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z -z,-x,-y 1/2-z,1/2+x,y 1/2+z,x,1/2-y z,1/2-x,1/2+y -y,-z,-x y,1/2-z,1/2+x 1/2-y,1/2+z,x 1/2+y,z,1/2-x 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-x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x y,1/2+x,1/2-z -y,1/2-x,1/2-z y,1/2-x,1/2+z -y,1/2+x,1/2+z x,1/2+z,1/2-y -x,1/2+z,1/2+y -x,1/2-z,1/2-y x,1/2-z,1/2+y z,1/2+y,1/2-x z,1/2-y,1/2+x -z,1/2+y,1/2+x -z,1/2-y,1/2-x 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+z,x,1/2+y 1/2+z,-x,1/2-y 1/2-z,-x,1/2+y 1/2-z,x,1/2-y 1/2+y,z,1/2+x 1/2-y,z,1/2-x 1/2+y,-z,1/2-x 1/2-y,-z,1/2+x 1/2+y,x,1/2-z 1/2-y,-x,1/2-z 1/2+y,-x,1/2+z 1/2-y,x,1/2+z 1/2+x,z,1/2-y 1/2-x,z,1/2+y 1/2-x,-z,1/2-y 1/2+x,-z,1/2+y 1/2+z,y,1/2-x 1/2+z,-y,1/2+x 1/2-z,y,1/2+x 1/2-z,-y,1/2-x 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+z,1/2+x,y 1/2+z,1/2-x,-y 1/2-z,1/2-x,y 1/2-z,1/2+x,-y 1/2+y,1/2+z,x 1/2-y,1/2+z,-x 1/2+y,1/2-z,-x 1/2-y,1/2-z,x 1/2+y,1/2+x,-z 1/2-y,1/2-x,-z 1/2+y,1/2-x,z 1/2-y,1/2+x,z 1/2+x,1/2+z,-y 1/2-x,1/2+z,y 1/2-x,1/2-z,-y 1/2+x,1/2-z,y 1/2+z,1/2+y,-x 1/2+z,1/2-y,x 1/2-z,1/2+y,x 1/2-z,1/2-y,-x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2+y,1/2+x,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2+z,1/2+y 1/2-x,1/2+z,1/2-y 1/2-x,1/2-z,1/2+y 1/2+x,1/2-z,1/2-y 1/2+z,1/2+y,1/2+x 1/2+z,1/2-y,1/2-x 1/2-z,1/2+y,1/2-x 1/2-z,1/2-y,1/2+x x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x 1/2+y,x,z 1/2-y,-x,z 1/2+y,-x,-z 1/2-y,x,-z 1/2+x,z,y 1/2-x,z,-y 1/2-x,-z,y 1/2+x,-z,-y 1/2+z,y,x 1/2+z,-y,-x 1/2-z,y,-x 1/2-z,-y,x 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+z,x,1/2+y 1/2+z,-x,1/2-y 1/2-z,-x,1/2+y 1/2-z,x,1/2-y 1/2+y,z,1/2+x 1/2-y,z,1/2-x 1/2+y,-z,1/2-x 1/2-y,-z,1/2+x y,1/2+x,z -y,1/2-x,z y,1/2-x,-z -y,1/2+x,-z x,1/2+z,y -x,1/2+z,-y -x,1/2-z,y x,1/2-z,-y z,1/2+y,x z,1/2-y,-x -z,1/2+y,-x -z,1/2-y,x 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+z,1/2+x,y 1/2+z,1/2-x,-y 1/2-z,1/2-x,y 1/2-z,1/2+x,-y 1/2+y,1/2+z,x 1/2-y,1/2+z,-x 1/2+y,1/2-z,-x 1/2-y,1/2-z,x y,x,1/2+z -y,-x,1/2+z y,-x,1/2-z -y,x,1/2-z x,z,1/2+y -x,z,1/2-y -x,-z,1/2+y x,-z,1/2-y z,y,1/2+x z,-y,1/2-x -z,y,1/2-x -z,-y,1/2+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,-z -y,-x,-z y,-x,z -y,x,z x,z,-y -x,z,y -x,-z,-y x,-z,y z,y,-x z,-y,x -z,y,x -z,-y,-x 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+z,1/2+x,1/2+y 1/2+z,1/2-x,1/2-y 1/2-z,1/2-x,1/2+y 1/2-z,1/2+x,1/2-y 1/2+y,1/2+z,1/2+x 1/2-y,1/2+z,1/2-x 1/2+y,1/2-z,1/2-x 1/2-y,1/2-z,1/2+x 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z 1/2+y,1/2-x,1/2+z 1/2-y,1/2+x,1/2+z 1/2+x,1/2+z,1/2-y 1/2-x,1/2+z,1/2+y 1/2-x,1/2-z,1/2-y 1/2+x,1/2-z,1/2+y 1/2+z,1/2+y,1/2-x 1/2+z,1/2-y,1/2+x 1/2-z,1/2+y,1/2+x 1/2-z,1/2-y,1/2-x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x 1/4+y,3/4+x,3/4-z 1/4-y,1/4-x,1/4-z 3/4+y,3/4-x,1/4+z 3/4-y,1/4+x,3/4+z 1/4+x,3/4+z,3/4-y 3/4-x,1/4+z,3/4+y 1/4-x,1/4-z,1/4-y 3/4+x,3/4-z,1/4+y 1/4+z,3/4+y,3/4-x 3/4+z,3/4-y,1/4+x 3/4-z,1/4+y,3/4+x 1/4-z,1/4-y,1/4-x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x 3/4+y,1/4+x,1/4-z 3/4-y,3/4-x,3/4-z 1/4+y,1/4-x,3/4+z 1/4-y,3/4+x,1/4+z 3/4+x,1/4+z,1/4-y 1/4-x,3/4+z,1/4+y 3/4-x,3/4-z,3/4-y 1/4+x,1/4-z,3/4+y 3/4+z,1/4+y,1/4-x 1/4+z,1/4-y,3/4+x 1/4-z,3/4+y,1/4+x 3/4-z,3/4-y,3/4-x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x 3/4+y,1/4+x,1/4-z 3/4-y,3/4-x,3/4-z 1/4+y,1/4-x,3/4+z 1/4-y,3/4+x,1/4+z 3/4+x,1/4+z,1/4-y 1/4-x,3/4+z,1/4+y 3/4-x,3/4-z,3/4-y 1/4+x,1/4-z,3/4+y 3/4+z,1/4+y,1/4-x 1/4+z,1/4-y,3/4+x 1/4-z,3/4+y,1/4+x 3/4-z,3/4-y,3/4-x 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/2-x,y,-z x,-y,1/2-z 1/2+z,1/2+x,1/2+y z,-x,1/2-y -z,1/2-x,y 1/2-z,x,-y 1/2+y,1/2+z,1/2+x 1/2-y,z,-x y,-z,1/2-x -y,1/2-z,x 1/4+y,3/4+x,3/4-z 1/4-y,1/4-x,1/4-z 3/4+y,3/4-x,1/4+z 3/4-y,1/4+x,3/4+z 1/4+x,3/4+z,3/4-y 3/4-x,1/4+z,3/4+y 1/4-x,1/4-z,1/4-y 3/4+x,3/4-z,1/4+y 1/4+z,3/4+y,3/4-x 3/4+z,3/4-y,1/4+x 3/4-z,1/4+y,3/4+x 1/4-z,1/4-y,1/4-x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,z -y,-x,z y,-x,-z -y,x,-z x,z,y -x,z,-y -x,-z,y x,-z,-y z,y,x z,-y,-x -z,y,-x -z,-y,x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,z -y,-x,z y,-x,-z -y,x,-z x,z,y -x,z,-y -x,-z,y x,-z,-y z,y,x z,-y,-x -z,y,-x -z,-y,x x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x y,1/2+x,1/2+z -y,1/2-x,1/2+z y,1/2-x,1/2-z -y,1/2+x,1/2-z x,1/2+z,1/2+y -x,1/2+z,1/2-y -x,1/2-z,1/2+y x,1/2-z,1/2-y z,1/2+y,1/2+x z,1/2-y,1/2-x -z,1/2+y,1/2-x -z,1/2-y,1/2+x 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+z,x,1/2+y 1/2+z,-x,1/2-y 1/2-z,-x,1/2+y 1/2-z,x,1/2-y 1/2+y,z,1/2+x 1/2-y,z,1/2-x 1/2+y,-z,1/2-x 1/2-y,-z,1/2+x 1/2+y,x,1/2+z 1/2-y,-x,1/2+z 1/2+y,-x,1/2-z 1/2-y,x,1/2-z 1/2+x,z,1/2+y 1/2-x,z,1/2-y 1/2-x,-z,1/2+y 1/2+x,-z,1/2-y 1/2+z,y,1/2+x 1/2+z,-y,1/2-x 1/2-z,y,1/2-x 1/2-z,-y,1/2+x 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+z,1/2+x,y 1/2+z,1/2-x,-y 1/2-z,1/2-x,y 1/2-z,1/2+x,-y 1/2+y,1/2+z,x 1/2-y,1/2+z,-x 1/2+y,1/2-z,-x 1/2-y,1/2-z,x 1/2+y,1/2+x,z 1/2-y,1/2-x,z 1/2+y,1/2-x,-z 1/2-y,1/2+x,-z 1/2+x,1/2+z,y 1/2-x,1/2+z,-y 1/2-x,1/2-z,y 1/2+x,1/2-z,-y 1/2+z,1/2+y,x 1/2+z,1/2-y,-x 1/2-z,1/2+y,-x 1/2-z,1/2-y,x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,z -y,-x,z y,-x,-z -y,x,-z x,z,y -x,z,-y -x,-z,y x,-z,-y z,y,x z,-y,-x -z,y,-x -z,-y,x 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z 1/2+z,1/2+x,1/2+y 1/2+z,1/2-x,1/2-y 1/2-z,1/2-x,1/2+y 1/2-z,1/2+x,1/2-y 1/2+y,1/2+z,1/2+x 1/2-y,1/2+z,1/2-x 1/2+y,1/2-z,1/2-x 1/2-y,1/2-z,1/2+x 1/2+y,1/2+x,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2+z,1/2+y 1/2-x,1/2+z,1/2-y 1/2-x,1/2-z,1/2+y 1/2+x,1/2-z,1/2-y 1/2+z,1/2+y,1/2+x 1/2+z,1/2-y,1/2-x 1/2-z,1/2+y,1/2-x 1/2-z,1/2-y,1/2+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2+y,1/2+x,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2+z,1/2+y 1/2-x,1/2+z,1/2-y 1/2-x,1/2-z,1/2+y 1/2+x,1/2-z,1/2-y 1/2+z,1/2+y,1/2+x 1/2+z,1/2-y,1/2-x 1/2-z,1/2+y,1/2-x 1/2-z,1/2-y,1/2+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2+y,1/2+x,1/2+z 1/2-y,1/2-x,1/2+z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-z 1/2+x,1/2+z,1/2+y 1/2-x,1/2+z,1/2-y 1/2-x,1/2-z,1/2+y 1/2+x,1/2-z,1/2-y 1/2+z,1/2+y,1/2+x 1/2+z,1/2-y,1/2-x 1/2-z,1/2+y,1/2-x 1/2-z,1/2-y,1/2+x x,1/2+y,1/2+z -x,1/2-y,1/2+z -x,1/2+y,1/2-z x,1/2-y,1/2-z z,1/2+x,1/2+y z,1/2-x,1/2-y -z,1/2-x,1/2+y -z,1/2+x,1/2-y y,1/2+z,1/2+x -y,1/2+z,1/2-x y,1/2-z,1/2-x -y,1/2-z,1/2+x 1/2+y,x,z 1/2-y,-x,z 1/2+y,-x,-z 1/2-y,x,-z 1/2+x,z,y 1/2-x,z,-y 1/2-x,-z,y 1/2+x,-z,-y 1/2+z,y,x 1/2+z,-y,-x 1/2-z,y,-x 1/2-z,-y,x 1/2+x,y,1/2+z 1/2-x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,-y,1/2-z 1/2+z,x,1/2+y 1/2+z,-x,1/2-y 1/2-z,-x,1/2+y 1/2-z,x,1/2-y 1/2+y,z,1/2+x 1/2-y,z,1/2-x 1/2+y,-z,1/2-x 1/2-y,-z,1/2+x y,1/2+x,z -y,1/2-x,z y,1/2-x,-z -y,1/2+x,-z x,1/2+z,y -x,1/2+z,-y -x,1/2-z,y x,1/2-z,-y z,1/2+y,x z,1/2-y,-x -z,1/2+y,-x -z,1/2-y,x 1/2+x,1/2+y,z 1/2-x,1/2-y,z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z 1/2+z,1/2+x,y 1/2+z,1/2-x,-y 1/2-z,1/2-x,y 1/2-z,1/2+x,-y 1/2+y,1/2+z,x 1/2-y,1/2+z,-x 1/2+y,1/2-z,-x 1/2-y,1/2-z,x y,x,1/2+z -y,-x,1/2+z y,-x,1/2-z -y,x,1/2-z x,z,1/2+y -x,z,1/2-y -x,-z,1/2+y x,-z,1/2-y z,y,1/2+x z,-y,1/2-x -z,y,1/2-x -z,-y,1/2+x", + "x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z z,x,y 1/2+z,1/2-x,-y 1/2-z,-x,1/2+y -z,1/2+x,1/2-y y,z,x -y,1/2+z,1/2-x 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x 1/4+y,1/4+x,1/4+z 1/4-y,3/4-x,3/4+z 3/4+y,1/4-x,3/4-z 3/4-y,3/4+x,1/4-z 1/4+x,1/4+z,1/4+y 3/4-x,3/4+z,1/4-y 1/4-x,3/4-z,3/4+y 3/4+x,1/4-z,3/4-y 1/4+z,1/4+y,1/4+x 3/4+z,1/4-y,3/4-x 3/4-z,3/4+y,1/4-x 1/4-z,3/4-y,3/4+x 1/2+x,1/2+y,1/2+z -x,1/2-y,z 1/2-x,y,-z x,-y,1/2-z 1/2+z,1/2+x,1/2+y z,-x,1/2-y -z,1/2-x,y 1/2-z,x,-y 1/2+y,1/2+z,1/2+x 1/2-y,z,-x y,-z,1/2-x -y,1/2-z,x 3/4+y,3/4+x,3/4+z 3/4-y,1/4-x,1/4+z 1/4+y,3/4-x,1/4-z 1/4-y,1/4+x,3/4-z 3/4+x,3/4+z,3/4+y 1/4-x,1/4+z,3/4-y 3/4-x,1/4-z,1/4+y 1/4+x,3/4-z,1/4-y 3/4+z,3/4+y,3/4+x 1/4+z,3/4-y,1/4-x 1/4-z,1/4+y,3/4-x 3/4-z,1/4-y,1/4+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x y,x,-z -y,-x,-z y,-x,z -y,x,z x,z,-y -x,z,y -x,-z,-y x,-z,y z,y,-x z,-y,x -z,y,x -z,-y,-x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x -y,-x,z y,x,z -y,x,-z y,-x,-z -x,-z,y x,-z,-y x,z,y -x,z,-y -z,-y,x -z,y,-x z,-y,-x z,y,x", + "x,y,z 1/2-x,1/2-y,z 1/2-x,y,1/2-z x,1/2-y,1/2-z z,x,y z,1/2-x,1/2-y 1/2-z,1/2-x,y 1/2-z,x,1/2-y y,z,x 1/2-y,z,1/2-x y,1/2-z,1/2-x 1/2-y,1/2-z,x y,x,1/2-z 1/2-y,1/2-x,1/2-z y,1/2-x,z 1/2-y,x,z x,z,1/2-y 1/2-x,z,y 1/2-x,1/2-z,1/2-y x,1/2-z,y z,y,1/2-x z,1/2-y,x 1/2-z,y,x 1/2-z,1/2-y,1/2-x -x,-y,-z 1/2+x,1/2+y,-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z -z,-x,-y -z,1/2+x,1/2+y 1/2+z,1/2+x,-y 1/2+z,-x,1/2+y -y,-z,-x 1/2+y,-z,1/2+x -y,1/2+z,1/2+x 1/2+y,1/2+z,-x -y,-x,1/2+z 1/2+y,1/2+x,1/2+z -y,1/2+x,-z 1/2+y,-x,-z -x,-z,1/2+y 1/2+x,-z,-y 1/2+x,1/2+z,1/2+y -x,1/2+z,-y -z,-y,1/2+x -z,1/2+y,-x 1/2+z,-y,-x 1/2+z,1/2+y,1/2+x", + "x,y,z 1/2-x,1/2-y,z 1/2-x,y,1/2-z x,1/2-y,1/2-z z,x,y z,1/2-x,1/2-y 1/2-z,1/2-x,y 1/2-z,x,1/2-y y,z,x 1/2-y,z,1/2-x y,1/2-z,1/2-x 1/2-y,1/2-z,x y,x,1/2-z 1/2-y,1/2-x,1/2-z y,1/2-x,z 1/2-y,x,z x,z,1/2-y 1/2-x,z,y 1/2-x,1/2-z,1/2-y x,1/2-z,y z,y,1/2-x z,1/2-y,x 1/2-z,y,x 1/2-z,1/2-y,1/2-x -x,-y,-z 1/2+x,1/2+y,-z 1/2+x,-y,1/2+z -x,1/2+y,1/2+z -z,-x,-y -z,1/2+x,1/2+y 1/2+z,1/2+x,-y 1/2+z,-x,1/2+y -y,-z,-x 1/2+y,-z,1/2+x -y,1/2+z,1/2+x 1/2+y,1/2+z,-x -y,-x,1/2+z 1/2+y,1/2+x,1/2+z -y,1/2+x,-z 1/2+y,-x,-z -x,-z,1/2+y 1/2+x,-z,-y 1/2+x,1/2+z,1/2+y -x,1/2+z,-y -z,-y,1/2+x -z,1/2+y,-x 1/2+z,-y,-x 1/2+z,1/2+y,1/2+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y y,z,x -y,z,-x y,-z,-x -y,-z,x 1/2+y,1/2+x,1/2-z 1/2-y,1/2-x,1/2-z 1/2+y,1/2-x,1/2+z 1/2-y,1/2+x,1/2+z 1/2+x,1/2+z,1/2-y 1/2-x,1/2+z,1/2+y 1/2-x,1/2-z,1/2-y 1/2+x,1/2-z,1/2+y 1/2+z,1/2+y,1/2-x 1/2+z,1/2-y,1/2+x 1/2-z,1/2+y,1/2+x 1/2-z,1/2-y,1/2-x -x,-y,-z x,y,-z x,-y,z -x,y,z -z,-x,-y -z,x,y z,x,-y z,-x,y -y,-z,-x y,-z,x -y,z,x y,z,-x 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2+z 1/2-y,1/2+x,1/2-z 1/2+y,1/2-x,1/2-z 1/2-x,1/2-z,1/2+y 1/2+x,1/2-z,1/2-y 1/2+x,1/2+z,1/2+y 1/2-x,1/2+z,1/2-y 1/2-z,1/2-y,1/2+x 1/2-z,1/2+y,1/2-x 1/2+z,1/2-y,1/2-x 1/2+z,1/2+y,1/2+x", + "x,y,z -x,-y,z -x,y,-z x,-y,-z z,x,y z,-x,-y -z,-x,y -z,x,-y 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-z,1/2+y,-x 1/2+z,1/2-y,1/2-x z,y,1/2+x", + "x,y,z 1/4-x,3/4-y,1/2+z 3/4-x,1/2+y,1/4-z 1/2+x,1/4-y,3/4-z z,x,y 1/2+z,1/4-x,3/4-y 1/4-z,3/4-x,1/2+y 3/4-z,1/2+x,1/4-y y,z,x 3/4-y,1/2+z,1/4-x 1/2+y,1/4-z,3/4-x 1/4-y,3/4-z,1/2+x 3/4+y,1/4+x,-z 1/2-y,1/2-x,1/2-z 1/4+y,-x,3/4+z -y,3/4+x,1/4+z 3/4+x,1/4+z,-y -x,3/4+z,1/4+y 1/2-x,1/2-z,1/2-y 1/4+x,-z,3/4+y 3/4+z,1/4+y,-x 1/4+z,-y,3/4+x -z,3/4+y,1/4+x 1/2-z,1/2-y,1/2-x -x,-y,-z 3/4+x,1/4+y,1/2-z 1/4+x,1/2-y,3/4+z 1/2-x,3/4+y,1/4+z -z,-x,-y 1/2-z,3/4+x,1/4+y 3/4+z,1/4+x,1/2-y 1/4+z,1/2-x,3/4+y -y,-z,-x 1/4+y,1/2-z,3/4+x 1/2-y,3/4+z,1/4+x 3/4+y,1/4+z,1/2-x 1/4-y,3/4-x,z 1/2+y,1/2+x,1/2+z 3/4-y,x,1/4-z y,1/4-x,3/4-z 1/4-x,3/4-z,y x,1/4-z,3/4-y 1/2+x,1/2+z,1/2+y 3/4-x,z,1/4-y 1/4-z,3/4-y,x 3/4-z,y,1/4-x z,1/4-y,3/4-x 1/2+z,1/2+y,1/2+x x,1/2+y,1/2+z 1/4-x,1/4-y,z 3/4-x,y,3/4-z 1/2+x,3/4-y,1/4-z z,1/2+x,1/2+y 1/2+z,3/4-x,1/4-y 1/4-z,1/4-x,y 3/4-z,x,3/4-y y,1/2+z,1/2+x 3/4-y,z,3/4-x 1/2+y,3/4-z,1/4-x 1/4-y,1/4-z,x 3/4+y,3/4+x,1/2-z 1/2-y,-x,-z 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1/4+z,1/4+x,-y 3/4+z,1/2-x,1/4+y 1/2-y,-z,1/2-x 3/4+y,1/2-z,1/4+x -y,3/4+z,3/4+x 1/4+y,1/4+z,-x 3/4-y,3/4-x,1/2+z y,1/2+x,z 1/4-y,x,3/4-z 1/2+y,1/4-x,1/4-z 3/4-x,3/4-z,1/2+y 1/2+x,1/4-z,1/4-y x,1/2+z,y 1/4-x,z,3/4-y 3/4-z,3/4-y,1/2+x 1/4-z,y,3/4-x 1/2+z,1/4-y,1/4-x z,1/2+y,x 1/2+x,1/2+y,z 3/4-x,1/4-y,1/2+z 1/4-x,y,1/4-z x,3/4-y,3/4-z 1/2+z,1/2+x,y z,3/4-x,3/4-y 3/4-z,1/4-x,1/2+y 1/4-z,x,1/4-y 1/2+y,1/2+z,x 1/4-y,z,1/4-x y,3/4-z,3/4-x 3/4-y,1/4-z,1/2+x 1/4+y,3/4+x,-z -y,-x,1/2-z 3/4+y,1/2-x,3/4+z 1/2-y,1/4+x,1/4+z 1/4+x,3/4+z,-y 1/2-x,1/4+z,1/4+y -x,-z,1/2-y 3/4+x,1/2-z,3/4+y 1/4+z,3/4+y,-x 3/4+z,1/2-y,3/4+x 1/2-z,1/4+y,1/4+x -z,-y,1/2-x 1/2-x,1/2-y,-z 1/4+x,3/4+y,1/2-z 3/4+x,-y,3/4+z -x,1/4+y,1/4+z 1/2-z,1/2-x,-y -z,1/4+x,1/4+y 1/4+z,3/4+x,1/2-y 3/4+z,-x,3/4+y 1/2-y,1/2-z,-x 3/4+y,-z,3/4+x -y,1/4+z,1/4+x 1/4+y,3/4+z,1/2-x 3/4-y,1/4-x,z y,x,1/2+z 1/4-y,1/2+x,1/4-z 1/2+y,3/4-x,3/4-z 3/4-x,1/4-z,y 1/2+x,3/4-z,3/4-y x,z,1/2+y 1/4-x,1/2+z,1/4-y 3/4-z,1/4-y,x 1/4-z,1/2+y,1/4-x 1/2+z,3/4-y,3/4-x z,y,1/2+x", + "x,y,z -y,x,z -x,-y,z y,-x,z x,-y,-z y,x,-z -x,y,-z -y,-x,-z z,x,y -x,z,y -z,-x,y x,-z,y z,-x,-y x,z,-y -z,x,-y -x,-z,-y y,z,x y,-z,-x z,y,-x -y,z,-x -z,-y,-x -y,-z,x z,-y,x -z,y,x -x,-y,-z y,-x,-z x,y,-z -y,x,-z -x,y,z -y,-x,z x,-y,z y,x,z -z,-x,-y x,-z,-y z,x,-y -x,z,-y -z,x,y -x,-z,y z,-x,y x,z,y -y,-z,-x -y,z,x -z,-y,x y,-z,x z,y,x y,z,-x -z,y,-x z,-y,-x x+1/2,y+1/2,z+1/2 -y+1/2,x+1/2,z+1/2 -x+1/2,-y+1/2,z+1/2 y+1/2,-x+1/2,z+1/2 x+1/2,-y+1/2,-z+1/2 y+1/2,x+1/2,-z+1/2 -x+1/2,y+1/2,-z+1/2 -y+1/2,-x+1/2,-z+1/2 z+1/2,x+1/2,y+1/2 -x+1/2,z+1/2,y+1/2 -z+1/2,-x+1/2,y+1/2 x+1/2,-z+1/2,y+1/2 z+1/2,-x+1/2,-y+1/2 x+1/2,z+1/2,-y+1/2 -z+1/2,x+1/2,-y+1/2 -x+1/2,-z+1/2,-y+1/2 y+1/2,z+1/2,x+1/2 y+1/2,-z+1/2,-x+1/2 z+1/2,y+1/2,-x+1/2 -y+1/2,z+1/2,-x+1/2 -z+1/2,-y+1/2,-x+1/2 -y+1/2,-z+1/2,x+1/2 z+1/2,-y+1/2,x+1/2 -z+1/2,y+1/2,x+1/2 -x+1/2,-y+1/2,-z+1/2 y+1/2,-x+1/2,-z+1/2 x+1/2,y+1/2,-z+1/2 -y+1/2,x+1/2,-z+1/2 -x+1/2,y+1/2,z+1/2 -y+1/2,-x+1/2,z+1/2 x+1/2,-y+1/2,z+1/2 y+1/2,x+1/2,z+1/2 -z+1/2,-x+1/2,-y+1/2 x+1/2,-z+1/2,-y+1/2 z+1/2,x+1/2,-y+1/2 -x+1/2,z+1/2,-y+1/2 -z+1/2,x+1/2,y+1/2 -x+1/2,-z+1/2,y+1/2 z+1/2,-x+1/2,y+1/2 x+1/2,z+1/2,y+1/2 -y+1/2,-z+1/2,-x+1/2 -y+1/2,z+1/2,x+1/2 -z+1/2,-y+1/2,x+1/2 y+1/2,-z+1/2,x+1/2 z+1/2,y+1/2,x+1/2 y+1/2,z+1/2,-x+1/2 -z+1/2,y+1/2,-x+1/2 z+1/2,-y+1/2,-x+1/2", +"x,y,z 1/2+x,1/2+y,1/2+z z,1/2-x,1/2+y 1/2+z,-x,y -y,1/2+z,1/2-x 1/2-y,z,-x x,1/2-y,1/2+z 1/2+x,-y,z -z,1/2+x,1/2-y 1/2-z,x,-y y,1/2-z,1/2+x 1/2+y,-z,x -x,1/2+y,1/2-z 1/2-x,y,-z 3/4+x,1/4-z,3/4-y 1/4+x,3/4-z,1/4-y 3/4-z,1/4+y,3/4+x 1/4-z,3/4+y,1/4+x 3/4+y,1/4-x,3/4-z 1/4+y,3/4-x,1/4-z 3/4-x,1/4+z,3/4+y 1/4-x,3/4+z,1/4+y 3/4+z,1/4-y,3/4-x 1/4+z,3/4-y,1/4-x 3/4-y,1/4+x,3/4+z 1/4-y,3/4+x,1/4+z 1/4+x,1/4+z,1/4+y 3/4+x,3/4+z,3/4+y 1/4-z,1/4-y,1/4-x 3/4-z,3/4-y,3/4-x 1/4+y,1/4+x,1/4+z 3/4+y,3/4+x,3/4+z 1/4-x,1/4-z,1/4-y 3/4-x,3/4-z,3/4-y 1/4+z,1/4+y,1/4+x 3/4+z,3/4+y,3/4+x 1/4-y,1/4-x,1/4-z 3/4-y,3/4-x,3/4-z 1/2+z,x,1/2-y z,1/2+x,-y 1/2-y,-z,1/2+x -y,1/2-z,x 1/2+x,y,1/2-z x,1/2+y,-z 1/2-z,-x,1/2+y -z,1/2-x,y 1/2+y,z,1/2-x y,1/2+z,-x 1/2-x,-y,1/2+z -x,1/2-y,z 1/2-z,1/2+x,y -z,x,1/2+y 1/2+y,1/2-z,-x y,-z,1/2-x 1/2-x,1/2+y,z -x,y,1/2+z 1/2+z,1/2-x,-y z,-x,1/2-y 1/2-y,1/2+z,x -y,z,1/2+x 1/2+x,1/2-y,-z x,-y,1/2-z 3/4-x,3/4+z,1/4-y 1/4-x,1/4+z,3/4-y 3/4+z,3/4-y,1/4+x 1/4+z,1/4-y,3/4+x 3/4-y,3/4+x,1/4-z 1/4-y,1/4+x,3/4-z 3/4+x,3/4-z,1/4+y 1/4+x,1/4-z,3/4+y 3/4-z,3/4+y,1/4-x 1/4-z,1/4+y,3/4-x 3/4+y,3/4-x,1/4+z 1/4+y,1/4-x,3/4+z 1/4-x,3/4-z,3/4+y 3/4-x,1/4-z,1/4+y 1/4+z,3/4+y,3/4-x 3/4+z,1/4+y,1/4-x 1/4-y,3/4-x,3/4+z 3/4-y,1/4-x,1/4+z 1/4+x,3/4+z,3/4-y 3/4+x,1/4+z,1/4-y 1/4-z,3/4-y,3/4+x 3/4-z,1/4-y,1/4+x 1/4+y,3/4+x,3/4-z 3/4+y,1/4+x,1/4-z -z,-x,-y 1/2-z,1/2-x,1/2-y y,z,x 1/2+y,1/2+z,1/2+x -x,-y,-z 1/2-x,1/2-y,1/2-z z,x,y 1/2+z,1/2+x,1/2+y -y,-z,-x 1/2-y,1/2-z,1/2-x"}; + } // Core } // Avogadro diff --git a/avogadro/core/spacegroups.cpp b/avogadro/core/spacegroups.cpp index a747851d6..dc9176a73 100644 --- a/avogadro/core/spacegroups.cpp +++ b/avogadro/core/spacegroups.cpp @@ -14,7 +14,19 @@ ******************************************************************************/ +#include // for std::count() +#include +#include // for isdigit() +#include + +#include "array.h" +#include "crystaltools.h" +#include "molecule.h" #include "spacegroupdata.h" +#include "unitcell.h" +#include "utilities.h" +#include "vector.h" + #include "spacegroups.h" namespace Avogadro { @@ -125,5 +137,166 @@ const char * SpaceGroups::setting(unsigned short hallNumber) return space_group_setting[0]; } +unsigned short SpaceGroups::transformsCount(unsigned short hallNumber) +{ + if (hallNumber <= 530) { + std::string s = transformsString(hallNumber); + return std::count(s.begin(), s.end(), ' ') + 1; + } + else { + return 0; + } +} + +Real readTransformCoordinate(const std::string &coordinate, + const Vector3 &v) +{ + // The coordinate should be at least 1 character + assert(coordinate.size() != 0); + + Real ret = 0.0; + Index i = 0; + while (i < coordinate.size()) { + bool isNeg = false; + if (coordinate[i] == '-') { + isNeg = true; + ++i; + assert(i < coordinate.size()); + } + // We assume we are adding, so no need for a boolean here + else if (coordinate[i] == '+') { + ++i; + assert(i < coordinate.size()); + } + + // Check to see if we have a digit + if (isdigit(coordinate[i])) { + // We SHOULD have a fraction. Also, we SHOULD only deal with single + // digit numbers. Add assertions to make sure this is the case. + assert(i + 2 < coordinate.size()); + assert(coordinate[i + 1] == '/'); + assert(isdigit(coordinate[i + 2])); + // Assert that this is a single digit number + if (coordinate.size() > i + 3) + assert(!isdigit(coordinate[i + 3])); + // Ancient methods used by our forefathers to cast a char to an int + Real numerator = coordinate[i] - '0'; + Real denominator = coordinate[i + 2] - '0'; + Real fraction = numerator / denominator; + fraction *= (isNeg) ? -1.0 : 1.0; + + ret += fraction; + i += 3; + } + else if (coordinate[i] == 'x') { + ret += (isNeg) ? -1.0 * v[0] : v[0]; + ++i; + } + else if (coordinate[i] == 'y') { + ret += (isNeg) ? -1.0 * v[1] : v[1]; + ++i; + } + else if (coordinate[i] == 'z') { + ret += (isNeg) ? -1.0 * v[2] : v[2]; + ++i; + } + else { + std::cerr << "In " << __FUNCTION__ << ", error reading string: '" + << coordinate << "'\n"; + return 0; + } + } + return ret; +} + +Vector3 getSingleTransform(const std::string &transform, + const Vector3 &v) +{ + Vector3 ret; + std::vector coordinates = split(transform, ','); + + // This should be 3 in size. Something very bad happened if it is not. + assert(coordinates.size() == 3); + + ret[0] = readTransformCoordinate(coordinates[0], v); + ret[1] = readTransformCoordinate(coordinates[1], v); + ret[2] = readTransformCoordinate(coordinates[2], v); + return ret; +} + +Array SpaceGroups::getTransforms(unsigned short hallNumber, + const Vector3 &v) +{ + if (hallNumber == 0 || hallNumber > 530) + return Array(); + + Array ret; + + std::string transformsStr = transformsString(hallNumber); + // These transforms are separated by spaces + std::vector transforms = split(transformsStr, ' '); + + for (Index i = 0; i < transforms.size(); ++i) + ret.push_back(getSingleTransform(transforms[i], v)); + + return ret; +} + +void SpaceGroups::fillUnitCell(Molecule &mol, unsigned short hallNumber, + double cartTol) +{ + if (!mol.unitCell()) + return; + UnitCell *uc = mol.unitCell(); + + Array atomicNumbers = mol.atomicNumbers(); + Array positions = mol.atomPositions3d(); + Index numAtoms = mol.atomCount(); + + // We are going to loop through the original atoms. That is why + // we have numAtoms cached instead of using atomCount(). + for (Index i = 0; i < numAtoms; ++i) { + unsigned char atomicNum = atomicNumbers[i]; + Vector3 pos = uc->toFractional(positions[i]); + + Array newAtoms = getTransforms(hallNumber, pos); + + // We skip 0 because it is the original atom. + for (Index j = 1; j < newAtoms.size(); ++j) { + // The new atoms are in fractional coordinates. Convert to cartesian. + Vector3 newCandidate = uc->toCartesian(newAtoms[j]); + + // If there is already an atom in this location within a + // certain tolerance, do not add the atom. + bool atomAlreadyPresent = false; + for (Index k = 0; k < mol.atomCount(); k++) { + // If it does not have the same atomic number, skip over it. + if (mol.atomicNumber(k) != atomicNum) + continue; + Real distance = uc->distance(mol.atomPosition3d(k), newCandidate); + if (distance <= cartTol) + atomAlreadyPresent = true; + } + + // If there is already an atom present here, just continue + if (atomAlreadyPresent) + continue; + + // If we got this far, add the atom! + Atom newAtom = mol.addAtom(atomicNum); + newAtom.setPosition3d(newCandidate); + } + } + CrystalTools::wrapAtomsToUnitCell(mol); +} + +const char * SpaceGroups::transformsString(unsigned short hallNumber) +{ + if (hallNumber <= 530) + return space_group_transforms[hallNumber]; + else + return ""; +} + } // end Core namespace } // end Avogadro namespace diff --git a/avogadro/core/spacegroups.h b/avogadro/core/spacegroups.h index f0bbb3bdc..289cd37b6 100644 --- a/avogadro/core/spacegroups.h +++ b/avogadro/core/spacegroups.h @@ -91,6 +91,36 @@ class AVOGADROCORE_EXPORT SpaceGroups * space group. */ static const char * setting(unsigned short hallNumber); + + /** + * Get the number of transforms for a given hall number. + * If an invalid hall number is given, 0 will be returned. + */ + static unsigned short transformsCount(unsigned short hallNumber); + + /** + * Get an array of transforms for a given hall number and a vector v. + * The vector should be in fractional coordinates. + * If an invalid hall number is given, an empty array will be returned. + */ + static Array getTransforms(unsigned short hallNumber, + const Vector3 &v); + + /** + * Fill a crystal with atoms by using transforms from a hall number. + * Nothing will be done if the molecule does not have a unit cell. + * The cartesian tolerance is used to check if an atom is already + * present at that location. If there is another atom within that + * distance, the new atom will not be placed there. + */ + static void fillUnitCell(Molecule &mol, unsigned short hallNumber, + double cartTol = 1e-5); + +private: + /** + * Get the transforms string stored in the database. + */ + static const char * transformsString(unsigned short hallNumber); }; } // end Core namespace diff --git a/avogadro/core/unitcell.h b/avogadro/core/unitcell.h index 8cf4099fa..7fb1dccb4 100644 --- a/avogadro/core/unitcell.h +++ b/avogadro/core/unitcell.h @@ -127,6 +127,23 @@ class AVOGADROCORE_EXPORT UnitCell void wrapCartesian(const Vector3 &cart, Vector3 &wrapped) const; /** @} */ + /** + * Find the minimum fractional image of a fractional vector @a v. + * A minimum image has all fractional coordinates between -0.5 and 0.5. + */ + static Vector3 minimumImageFractional(const Vector3 &v); + + /** + * Find the minimum image of a Cartesian vector @a v. + * A minimum image has all fractional coordinates between -0.5 and 0.5 + */ + Vector3 minimumImage(const Vector3 &v) const; + + /** + * Find the shortest distance between vectors @a v1 and @a v2. + */ + Real distance(const Vector3 &v1, const Vector3 &v2) const; + private: static Real signedAngleRadians(const Vector3 &v1, const Vector3 &v2, const Vector3 &axis); @@ -319,6 +336,24 @@ inline void UnitCell::wrapCartesian(const Vector3 &cart, Vector3 &wrapped) const toCartesian(wrapped, wrapped); } +inline Vector3 UnitCell::minimumImageFractional(const Vector3 &v) +{ + Real x = v[0] - rint(v[0]); + Real y = v[1] - rint(v[1]); + Real z = v[2] - rint(v[2]); + return Vector3(x, y, z); +} + +inline Vector3 UnitCell::minimumImage(const Vector3 &v) const +{ + return toCartesian(minimumImageFractional(toFractional(v))); +} + +inline Real UnitCell::distance(const Vector3 &v1, const Vector3 &v2) const +{ + return std::fabs(minimumImage(v1 - v2).norm()); +} + } // namespace Core } // namespace Avogadro diff --git a/avogadro/qtplugins/spacegroup/spacegroup.cpp b/avogadro/qtplugins/spacegroup/spacegroup.cpp index e07033313..1db444fe3 100644 --- a/avogadro/qtplugins/spacegroup/spacegroup.cpp +++ b/avogadro/qtplugins/spacegroup/spacegroup.cpp @@ -24,12 +24,21 @@ #include #include +#include #include +#include +#include #include +#include #include +#include +#include +#include #include +#include + #include using Avogadro::Core::AvoSpglib; @@ -49,6 +58,7 @@ SpaceGroup::SpaceGroup(QObject *parent_) : m_reduceToPrimitiveAction(new QAction(this)), m_conventionalizeCellAction(new QAction(this)), m_symmetrizeAction(new QAction(this)), + m_fillUnitCellAction(new QAction(this)), m_setToleranceAction(new QAction(this)) { m_perceiveSpaceGroupAction->setText(tr("Perceive Space Group")); @@ -74,6 +84,11 @@ SpaceGroup::SpaceGroup(QObject *parent_) : m_actions.push_back(m_symmetrizeAction); m_symmetrizeAction->setProperty("menu priority", 60); + m_fillUnitCellAction->setText(tr("Fill Unit Cell")); + connect(m_fillUnitCellAction, SIGNAL(triggered()), SLOT(fillUnitCell())); + m_actions.push_back(m_fillUnitCellAction); + m_fillUnitCellAction->setProperty("menu priority", 50); + m_setToleranceAction->setText(tr("Set Tolerance")); connect(m_setToleranceAction, SIGNAL(triggered()), SLOT(setTolerance())); m_actions.push_back(m_setToleranceAction); @@ -262,6 +277,56 @@ void SpaceGroup::symmetrize() } } +void SpaceGroup::fillUnitCell() +{ + QStandardItemModel spacegroups; + QStringList modelHeader; + modelHeader << tr("International") + << tr("Hall") + << tr("Hermann-Mauguin"); + spacegroups.setHorizontalHeaderLabels(modelHeader); + for (unsigned int i = 1; i <= 530; ++i) { + QList row; + row << new QStandardItem(QString::number( + Core::SpaceGroups::internationalNumber(i))) + << new QStandardItem(QString(Core::SpaceGroups::hallSymbol(i))) + << new QStandardItem(QString( + Core::SpaceGroups::internationalShort(i))); + spacegroups.appendRow(row); + } + + QDialog dialog; + dialog.setLayout(new QVBoxLayout); + dialog.setWindowTitle(tr("Select Space Group")); + QTableView *view = new QTableView; + view->setSelectionBehavior(QAbstractItemView::SelectRows); + view->setSelectionMode(QAbstractItemView::SingleSelection); + view->setCornerButtonEnabled(false); + view->setVerticalScrollMode(QAbstractItemView::ScrollPerPixel); + view->setHorizontalScrollBarPolicy(Qt::ScrollBarAlwaysOff); + view->verticalHeader()->hide(); + view->setModel(&spacegroups); + dialog.layout()->addWidget(view); + view->selectRow(0); + view->resizeColumnsToContents(); + view->resizeRowsToContents(); + view->setMinimumWidth(view->horizontalHeader()->length() + + view->verticalScrollBar()->sizeHint().width()); + connect(view, SIGNAL(activated(QModelIndex)), &dialog, SLOT(accept())); + QDialogButtonBox *buttons = + new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel); + connect(buttons, SIGNAL(accepted()), &dialog, SLOT(accept())); + connect(buttons, SIGNAL(rejected()), &dialog, SLOT(reject())); + dialog.layout()->addWidget(buttons); + if (dialog.exec() != QDialog::Accepted) + return; + + unsigned short hallNumber = view->currentIndex().row() + 1; + + Core::SpaceGroups::fillUnitCell(*m_molecule, hallNumber, m_spgTol); + m_molecule->emitChanged(Molecule::Added | Molecule::Atoms); +} + void SpaceGroup::setTolerance() { bool ok; diff --git a/avogadro/qtplugins/spacegroup/spacegroup.h b/avogadro/qtplugins/spacegroup/spacegroup.h index d48d681b1..644b12e97 100644 --- a/avogadro/qtplugins/spacegroup/spacegroup.h +++ b/avogadro/qtplugins/spacegroup/spacegroup.h @@ -49,6 +49,7 @@ private slots: void reduceToPrimitive(); void conventionalizeCell(); void symmetrize(); + void fillUnitCell(); void setTolerance(); private: @@ -60,6 +61,7 @@ private slots: QAction *m_reduceToPrimitiveAction; QAction *m_conventionalizeCellAction; QAction *m_symmetrizeAction; + QAction *m_fillUnitCellAction; QAction *m_setToleranceAction; }; diff --git a/tests/core/CMakeLists.txt b/tests/core/CMakeLists.txt index 7649b5f18..0351855f5 100644 --- a/tests/core/CMakeLists.txt +++ b/tests/core/CMakeLists.txt @@ -16,7 +16,7 @@ set(tests Molecule Mutex RingPerceiver - Spglib + Spacegroup Utilities UnitCell Variant diff --git a/tests/core/spglibtest.cpp b/tests/core/spacegrouptest.cpp similarity index 69% rename from tests/core/spglibtest.cpp rename to tests/core/spacegrouptest.cpp index 2f40aeccb..801984215 100644 --- a/tests/core/spglibtest.cpp +++ b/tests/core/spacegrouptest.cpp @@ -30,7 +30,7 @@ using Avogadro::Core::Molecule; using Avogadro::Core::SpaceGroups; using Avogadro::Core::UnitCell; -TEST(SpglibTest, getSpaceGroup) +TEST(SpaceGroupTest, getSpaceGroup) { Molecule mol; @@ -72,7 +72,7 @@ TEST(SpglibTest, getSpaceGroup) // We're going to take a conventional cell, reduce it to the primitive form, // and check our results -TEST(SpglibTest, reduceToPrimitive) +TEST(SpaceGroupTest, reduceToPrimitive) { // Let's build a primitive cell of corundum! Molecule primMol; @@ -189,7 +189,7 @@ TEST(SpglibTest, reduceToPrimitive) // We're going to take a primitive cell, conventionalize it, // and check our results -TEST(SpglibTest, conventionalizeCell) +TEST(SpaceGroupTest, conventionalizeCell) { // Let's build a primitive cell of corundum! Molecule primMol; @@ -303,3 +303,130 @@ TEST(SpglibTest, conventionalizeCell) // of a difference between them. ASSERT_FLOAT_EQ(convMol.unitCell()->volume(), primMol.unitCell()->volume()); } + +TEST(SpaceGroupTest, fillUnitCell) +{ + double cartTol = 1e-5; + + // MgSiO3 - post-perovskite. Space group: Cmcm. Found in the mantle of the earth. + // http://crystallography.net/cod/9009217.html + Molecule mol1; + Matrix3 mat1; + mat1.col(0) = Vector3(2.456, 0.000, 0.000); // A + mat1.col(1) = Vector3(0.000, 8.042, 0.000); // B + mat1.col(2) = Vector3(0.000, 0.000, 6.093); // C + + UnitCell *uc1 = new UnitCell(mat1); + mol1.setUnitCell(uc1); + + mol1.addAtom(12).setPosition3d(uc1->toCartesian(Vector3(0.000, 0.253, + 0.250))); + mol1.addAtom(14).setPosition3d(uc1->toCartesian(Vector3(0.000, 0.000, + 0.000))); + mol1.addAtom(8 ).setPosition3d(uc1->toCartesian(Vector3(0.000, 0.923, + 0.250))); + mol1.addAtom(8 ).setPosition3d(uc1->toCartesian(Vector3(0.000, 0.631, + 0.436))); + + // Now, let's perform a fillUnitCell. hallNumber 298 is Cmcm + // International: 63 + SpaceGroups::fillUnitCell(mol1, 298, cartTol); + + // It should now have a hall number of 298 + unsigned short hallNumber1 = AvoSpglib::getHallNumber(mol1, cartTol); + ASSERT_EQ(hallNumber1, 298); + + // It should now have 20 atoms + ASSERT_EQ(mol1.atomCount(), 20); + + + // CaMg(CO3)2 - dolomite. Space group: hexagonal R -3. It is a brittle + // mineral found in limestones and other common places. + // http://crystallography.net/cod/1517795.html + Molecule mol2; + Matrix3 mat2; + + mat2.col(0) = Vector3( 4.808, 0.00000, 0.000); // A + mat2.col(1) = Vector3(-2.404, 4.16385, 0.000); // B + mat2.col(2) = Vector3( 0.000, 0.00000, 16.022); // C + + UnitCell *uc2 = new UnitCell(mat2); + mol2.setUnitCell(uc2); + + mol2.addAtom(20).setPosition3d(uc2->toCartesian(Vector3(0.0000, 0.0000, + 0.0000))); + mol2.addAtom(12).setPosition3d(uc2->toCartesian(Vector3(0.0000, 0.0000, + 0.5000))); + mol2.addAtom(6 ).setPosition3d(uc2->toCartesian(Vector3(0.0000, 0.0000, + 0.24287))); + mol2.addAtom(8 ).setPosition3d(uc2->toCartesian(Vector3(0.24796, 0.9653, + 0.24402))); + + // Now, let's perform a fillUnitCell. hallNumber 436 is hexagonal R -3 + // International: 148 + SpaceGroups::fillUnitCell(mol2, 436, cartTol); + + // It should now have a hall number of 436 + unsigned short hallNumber2 = AvoSpglib::getHallNumber(mol2, cartTol); + ASSERT_EQ(hallNumber2, 436); + + // It should now have 30 atoms + ASSERT_EQ(mol2.atomCount(), 30); + + + // CaSiO3 - wollastonite. Space group: P -1. It is found in limestones + // and other common minerals. Used in ceramics, brakes, clutches, + // metalmaking, paint filler, and plastics. + // http://crystallography.net/cod/9005777.html + Molecule mol3; + Matrix3 mat3; + + mat3.col(0) = Vector3( 7.92580, 0.00000, 0.00000); // A + mat3.col(1) = Vector3(-1.69967, 7.12014, 0.00000); // B + mat3.col(2) = Vector3(-0.64243,-0.16033, 7.03420); // C + + UnitCell *uc3 = new UnitCell(mat3); + mol3.setUnitCell(uc3); + + mol3.addAtom(20).setPosition3d(uc3->toCartesian(Vector3(0.198310, 0.42266, + 0.76060))); + mol3.addAtom(20).setPosition3d(uc3->toCartesian(Vector3(0.202410, 0.92919, + 0.76401))); + mol3.addAtom(20).setPosition3d(uc3->toCartesian(Vector3(0.503330, 0.75040, + 0.52691))); + mol3.addAtom(14).setPosition3d(uc3->toCartesian(Vector3(0.185100, 0.38750, + 0.26840))); + mol3.addAtom(14).setPosition3d(uc3->toCartesian(Vector3(0.184900, 0.95420, + 0.26910))); + mol3.addAtom(14).setPosition3d(uc3->toCartesian(Vector3(0.397300, 0.72360, + 0.05610))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.303400, 0.46160, + 0.46280))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.301400, 0.93850, + 0.46410))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.570500, 0.76880, + 0.19880))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.983200, 0.37390, + 0.26550))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.981900, 0.86770, + 0.26480))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.401800, 0.72660, + 0.82960))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.218300, 0.17850, + 0.22540))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.271300, 0.87040, + 0.09380))); + mol3.addAtom(8 ).setPosition3d(uc3->toCartesian(Vector3(0.273500, 0.51260, + 0.09310))); + + // Now, let's perform a fillUnitCell. hallNumber 2 is hexagonal P -1 + // International: 2 + SpaceGroups::fillUnitCell(mol3, 2, cartTol); + + // It should now have a hall number of 2 + unsigned short hallNumber3 = AvoSpglib::getHallNumber(mol3, cartTol); + ASSERT_EQ(hallNumber3, 2); + + // It should now have 30 atoms + ASSERT_EQ(mol3.atomCount(), 30); +}