data_global
_chemical_name_mineral 'Pyrope'
loop_
_publ_author_name
'Hazen R M'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 74 
_journal_year 1989
_journal_page_first 352
_journal_page_last 359
_publ_section_title
;
 High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
 high-pressure diffraction experiments
 sample in air
;
_database_code_amcsd 0001213
_chemical_formula_sum 'Si2.916 Al1.95 Mg2.002 Fe.658 Ti.024 Ca.39 Mn.021 O12'
_cell_length_a 11.548
_cell_length_b 11.548
_cell_length_c 11.548
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1539.999
_exptl_crystal_density_diffrn      3.708
_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
Si   0.37500   0.00000   0.25000   0.97200
Al   0.37500   0.00000   0.25000   0.02800
Al   0.00000   0.00000   0.00000   0.93300
Mg   0.00000   0.00000   0.00000   0.05000
Fe   0.00000   0.00000   0.00000   0.00500
Ti   0.00000   0.00000   0.00000   0.01200
Mg   0.12500   0.00000   0.25000   0.63400
Ca   0.12500   0.00000   0.25000   0.13000
Fe   0.12500   0.00000   0.25000   0.21600
Mn   0.12500   0.00000   0.25000   0.00700
O   0.03410   0.04900   0.65300   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
Si 0.01013 0.00838 0.00838 0.00000 0.00000 0.00000
Al 0.01013 0.00838 0.00838 0.00000 0.00000 0.00000
Al 0.00838 0.00838 0.00838 0.00054 0.00054 0.00054
Mg 0.00838 0.00838 0.00838 0.00054 0.00054 0.00054
Fe 0.00838 0.00838 0.00838 0.00054 0.00054 0.00054
Ti 0.00838 0.00838 0.00838 0.00054 0.00054 0.00054
Mg 0.00817 0.01446 0.01446 0.00189 0.00189 0.00189
Ca 0.00817 0.01446 0.01446 0.00189 0.00189 0.00189
Fe 0.00817 0.01446 0.01446 0.00189 0.00189 0.00189
Mn 0.00817 0.01446 0.01446 0.00189 0.00189 0.00189
O 0.01371 0.01142 0.01088 0.00014 -0.00014 -0.00088