data_global
_chemical_name_mineral 'Grossular'
loop_
_publ_author_name
'Quartieri S'
'Chaboy J'
'Merli M'
'Oberti R'
'Ungaretti L'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 22 
_journal_year 1995
_journal_page_first 159
_journal_page_last 169
_publ_section_title
;
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample GRO
;
_database_code_amcsd 0007907
_chemical_compound_source 'Val di Fassa, Italy'
_chemical_formula_sum 'Ca2.901 Fe.22 Mn.009 Mg.06 Al1.81 Ti.01 Si3 O12'
_cell_length_a 11.871
_cell_length_b 11.871
_cell_length_c 11.871
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1672.869
_exptl_crystal_density_diffrn      3.622
_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   0.12500   0.00000   0.25000   0.96700   0.00595
Fe2+X   0.12500   0.00000   0.25000   0.01000   0.00595
Mn2+X   0.12500   0.00000   0.25000   0.00300   0.00595
MgX   0.12500   0.00000   0.25000   0.02000   0.00595
AlY   0.00000   0.00000   0.00000   0.90500   0.00481
Fe3+Y   0.00000   0.00000   0.00000   0.09500   0.00481
TiY   0.00000   0.00000   0.00000   0.00500   0.00481
SiZ   0.37500   0.00000   0.25000   1.00000   0.00418
O   0.03840   0.04570   0.65180   1.00000   0.00557
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 0.00428 0.00643 0.00643 0.00000 0.00000 0.00000
Fe2+X 0.00428 0.00643 0.00643 0.00000 0.00000 0.00000
Mn2+X 0.00428 0.00643 0.00643 0.00000 0.00000 0.00000
MgX 0.00428 0.00643 0.00643 0.00000 0.00000 0.00000
AlY 0.00500 0.00500 0.00500 0.00000 0.00000 0.00000
Fe3+Y 0.00500 0.00500 0.00500 0.00000 0.00000 0.00000
TiY 0.00500 0.00500 0.00500 0.00000 0.00000 0.00000
SiZ 0.00357 0.00428 0.00428 0.00000 0.00000 0.00000
O 0.00571 0.00643 0.00500 0.00214 -0.00071 0.00071