data_global
_chemical_name_mineral 'Andradite'
loop_
_publ_author_name
'Armbruster T'
'Birrer J'
'Libowitzky E'
'Beran A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 10 
_journal_year 1998
_journal_page_first 907
_journal_page_last 921
_publ_section_title
;
 Crystal chemistry of Ti-bearing andradites
 Note: sample SCHAFF
;
_database_code_amcsd 0006758
_chemical_compound_source 'Schaffhausen area, Switzerland'
_chemical_formula_sum 'Ca2.934 Mn.048 Na.012 Mg.056 Al.496 V.056 Ti.299 Fe1.306 Si2.793 O12'
_cell_length_a 12.038
_cell_length_b 12.038
_cell_length_c 12.038
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1744.468
_exptl_crystal_density_diffrn      3.775
_symmetry_space_group_name_H-M 'I a -3 d'
loop_
_space_group_symop_operation_xyz
  '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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaX   0.00000   0.25000   0.12500   0.97800   0.00790
MnX   0.00000   0.25000   0.12500   0.01600   0.00790
NaX   0.00000   0.25000   0.12500   0.00400   0.00790
MgX   0.00000   0.25000   0.12500   0.00200   0.00790
MgY   0.00000   0.00000   0.00000   0.02500   0.00719
AlY   0.00000   0.00000   0.00000   0.24800   0.00719
VY   0.00000   0.00000   0.00000   0.02800   0.00719
TiY   0.00000   0.00000   0.00000   0.11200   0.00719
FeY   0.00000   0.00000   0.00000   0.58700   0.00719
SiZ   0.37500   0.00000   0.25000   0.93100   0.00550
TiZ   0.37500   0.00000   0.25000   0.02500   0.00550
FeZ   0.37500   0.00000   0.25000   0.04400   0.00550
O   0.03860   0.04780   0.65400   1.00000   0.00870
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaX 0.00920 0.00920 0.00530 0.00250 0.00000 0.00000
MnX 0.00920 0.00920 0.00530 0.00250 0.00000 0.00000
NaX 0.00920 0.00920 0.00530 0.00250 0.00000 0.00000
MgX 0.00920 0.00920 0.00530 0.00250 0.00000 0.00000
MgY 0.00720 0.00720 0.00720 0.00000 0.00000 0.00000
AlY 0.00720 0.00720 0.00720 0.00000 0.00000 0.00000
VY 0.00720 0.00720 0.00720 0.00000 0.00000 0.00000
TiY 0.00720 0.00720 0.00720 0.00000 0.00000 0.00000
FeY 0.00720 0.00720 0.00720 0.00000 0.00000 0.00000
SiZ 0.00510 0.00570 0.00570 0.00000 0.00000 0.00000
TiZ 0.00510 0.00570 0.00570 0.00000 0.00000 0.00000
FeZ 0.00510 0.00570 0.00570 0.00000 0.00000 0.00000
O 0.00920 0.00910 0.00780 -0.00020 0.00050 0.00060