data_global
_amcsd_formula_title 'Ca4Ge4O12'
loop_
_publ_author_name
'Vinograd V L'
'Winkler B'
'Wilson D J'
'Putnis A'
'Gale J D'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 33 
_journal_year 2006
_journal_page_first 533
_journal_page_last 544
_publ_section_title
;
 Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and
 implications for the thermodynamic stability of pyrope-majorite solid solution
 Sample: DFT
;
_database_code_amcsd 0009046
_chemical_formula_sum 'Ca Ge O3'
_cell_length_a 12.679
_cell_length_b 12.679
_cell_length_c 12.527
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2013.803
_exptl_crystal_density_diffrn      4.240
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.12430   0.00450   0.25270
Ca2   0.00000   0.25000   0.62250
Ca3   0.00000   0.00000   0.50000
Ge1   0.00000   0.25000   0.37500
Ge2   0.00000   0.25000   0.87500
Ge3   0.12650   0.01470   0.75670
Ge4   0.00000   0.00000   0.00000
O1   0.02970   0.06570   0.67040
O2   0.04170   0.95620   0.86010
O3   0.22430   0.11050   0.80680
O4   0.21230   0.92110   0.70040
O5   0.93310   0.16630   0.46740
O6   0.89730   0.20900   0.78360