data_global _chemical_name_mineral 'Andradite' loop_ _publ_author_name 'Kingma K J' 'Downs J W' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 1307 _journal_page_last 1316 _publ_section_title ; Crystal-structure analysis of a birefringent andradite ; _database_code_amcsd 0001281 _chemical_formula_sum 'Ca3 Fe1.885 Si3 O12' _cell_length_a 12.048 _cell_length_b 12.048 _cell_length_c 12.048 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1748.819 _exptl_crystal_density_diffrn 3.811 _symmetry_space_group_name_H-M 'I -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 0.12510 0.00010 0.24980 1.00000 ? Ca2 0.24960 0.12520 0.00010 1.00000 ? Ca3 -0.00010 0.24980 0.12520 1.00000 ? Ca4 0.62500 0.00010 0.25010 1.00000 ? Ca5 0.24990 0.62500 -0.00010 1.00000 ? Ca6 0.00000 0.25000 0.62510 1.00000 ? Fe1 0.00000 0.00000 0.00000 0.88000 ? Fe2 0.00000 0.50000 0.50000 0.99000 ? Fe3 0.50000 0.00000 0.50000 0.91000 ? Fe4 0.50000 0.50000 0.00000 0.98000 ? Fe5 0.25000 0.25000 0.25000 0.89000 ? Fe6 0.25000 0.75000 0.75000 0.92000 ? Fe7 0.75000 0.25000 0.75000 0.98000 ? Fe8 0.75000 0.75000 0.25000 0.99000 ? Si1 0.37510 0.00000 0.25010 1.00000 ? Si2 0.24970 0.37510 -0.00010 1.00000 ? Si3 -0.00010 0.24980 0.37510 1.00000 ? Si4 0.87500 0.00050 0.24960 1.00000 ? Si5 0.24960 0.87530 0.00000 1.00000 ? Si6 -0.00010 0.24980 0.87550 1.00000 ? O1 0.03910 0.04900 0.65560 1.00000 0.00519 O2 0.53910 0.45230 0.34510 1.00000 0.00646 O3 0.96040 0.54930 0.84460 1.00000 0.00481 O4 0.46120 0.95190 0.15500 1.00000 0.00583 O5 0.65510 0.03830 0.04950 1.00000 0.00519 O6 0.15530 0.46120 0.95160 1.00000 0.00595 O7 0.34500 0.53930 0.45160 1.00000 0.00697 O8 0.84420 0.96070 0.54910 1.00000 0.00494 O9 0.04900 0.65490 0.03960 1.00000 0.00570 O10 0.54860 0.84480 0.96000 1.00000 0.00545 O11 0.95070 0.15550 0.46070 1.00000 0.00633 O12 0.45190 0.34490 0.53960 1.00000 0.00646 O13 0.28910 0.90570 0.29890 1.00000 0.00608 O14 0.78940 0.59500 0.70210 1.00000 0.00646 O15 0.71010 0.40580 0.20100 1.00000 0.00671 O16 0.21090 0.09480 0.79830 1.00000 0.00507 O17 0.29890 0.28870 0.90550 1.00000 0.00608 O18 0.79900 0.21070 0.09430 1.00000 0.00494 O19 0.70130 0.79000 0.59460 1.00000 0.00671 O20 0.20120 0.71070 0.40590 1.00000 0.00659 O21 0.90520 0.29950 0.28850 1.00000 0.00659 O22 0.40490 0.20150 0.71140 1.00000 0.00659 O23 0.09430 0.79910 0.21070 1.00000 0.00595 O24 0.59470 0.70180 0.78940 1.00000 0.00633 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 Ca1 0.00441 0.00735 0.00662 0.00074 -0.00147 0.00074 Ca2 0.00735 0.00515 0.00735 0.00000 0.00000 0.00000 Ca3 0.00588 0.00882 0.00515 0.00074 0.00147 -0.00221 Ca4 0.00368 0.00735 0.00515 -0.00147 0.00221 0.00000 Ca5 0.00588 0.00368 0.00588 0.00147 -0.00074 0.00000 Ca6 0.00662 0.00588 0.00294 0.00000 0.00000 0.00147 Fe1 0.00515 0.00588 0.00441 -0.00074 0.00000 -0.00074 Fe2 0.00294 0.00368 0.00662 0.00221 -0.00147 -0.00074 Fe3 0.00588 0.00441 0.00294 -0.00074 -0.00074 0.00074 Fe4 0.00294 0.00441 0.00221 0.00074 0.00147 0.00074 Fe5 0.00515 0.00515 0.00588 -0.00074 -0.00147 0.00000 Fe6 0.00441 0.00662 0.00221 -0.00221 0.00074 0.00221 Fe7 0.00368 0.00441 0.00515 0.00221 0.00000 -0.00074 Fe8 0.00588 0.00515 0.00368 0.00074 0.00074 -0.00074 Si1 0.00294 0.00515 0.00515 0.00000 0.00074 -0.00147 Si2 0.00368 0.00515 0.00588 0.00147 0.00000 -0.00221 Si3 0.00588 0.00588 0.00368 0.00074 -0.00147 0.00147 Si4 0.00662 0.00588 0.00588 0.00000 -0.00221 0.00000 Si5 0.00735 0.00588 0.00368 -0.00221 -0.00147 0.00221 Si6 0.00368 0.00515 0.00588 0.00074 0.00074 -0.00147