data_global
_chemical_name_mineral 'Schorlomite'
loop_
_publ_author_name
'Peterson R C'
'Locock A J'
'Luth R W'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 33 
_journal_year 1995
_journal_page_first 627
_journal_page_last 631
_publ_section_title
;
 Positional disorder of oxygen in garnet: the crystal-structure
 refinement of schorlomite
 Sample: model 1
;
_database_code_amcsd 0005430
_chemical_formula_sum 'Si2.34 Fe1.36 Ti1.06 Al.14 Zr.04 Mg.13 Mn.02 Ca2.88 Na.03 O12'
_cell_length_a 12.157
_cell_length_b 12.157
_cell_length_c 12.157
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1796.715
_exptl_crystal_density_diffrn      3.787
_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
SiZ   0.37500   0.00000   0.25000   0.78000
FeZ   0.37500   0.00000   0.25000   0.22000
TiY   0.00000   0.00000   0.00000   0.53000
FeY   0.00000   0.00000   0.00000   0.35000
AlY   0.00000   0.00000   0.00000   0.07000
ZrY   0.00000   0.00000   0.00000   0.02000
MgY   0.00000   0.00000   0.00000   0.02000
MnY   0.00000   0.00000   0.00000   0.01000
CaX   0.12500   0.00000   0.25000   0.96000
MgX   0.12500   0.00000   0.25000   0.03000
NaX   0.12500   0.00000   0.25000   0.01000
O   0.03680   0.04880   0.65280   1.00000
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
SiZ 0.01400 0.01100 0.01100 0.00000 0.00000 0.00000
FeZ 0.01400 0.01100 0.01100 0.00000 0.00000 0.00000
TiY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
FeY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
AlY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
ZrY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
MgY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
MnY 0.00700 0.00700 0.00700 0.00100 0.00100 0.00100
CaX 0.00300 0.00800 0.00800 0.00000 0.00000 0.00600
MgX 0.00300 0.00800 0.00800 0.00000 0.00000 0.00600
NaX 0.00300 0.00800 0.00800 0.00000 0.00000 0.00600
O 0.01600 0.00600 0.01200 -0.00300 0.00900 -0.00200