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: XRD ; _database_code_amcsd 0009044 _chemical_formula_sum 'Ca Ge O3' _cell_length_a 12.535 _cell_length_b 12.535 _cell_length_c 12.37 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1943.651 _exptl_crystal_density_diffrn 4.393 _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 0.12460 0.00300 0.25310 Ca2 0.00000 0.25000 0.62320 Ca3 0.00000 0.00000 0.50000 Ge1 0.00000 0.25000 0.37500 Ge2 0.00000 0.25000 0.87500 Ge3 0.12650 0.01510 0.75720 Ge4 0.00000 0.00000 0.00000 O1 0.03090 0.06620 0.67130 O2 0.04300 0.95810 0.86140 O3 0.22260 0.11080 0.80550 O4 0.21030 0.92240 0.69970 O5 0.93280 0.16680 0.46630 O6 0.89650 0.20980 0.78440