data_global _chemical_name_mineral 'Garnet' loop_ _publ_author_name 'Griffen D T' 'Hatch D M' 'Phillips W R' 'Kulaksiz S' _journal_name_full 'American Mineralogist' _journal_volume 77 _journal_year 1992 _journal_page_first 399 _journal_page_last 406 _publ_section_title ; Crystal chemistry and symmetry of a birefringent tetragonal pyralspite75-grandite25 garnet ; _database_code_amcsd 0001447 _chemical_formula_sum 'Fe1.89 Ca.75 Mg.24 Mn.09 Al2 Si3 O12' _cell_length_a 11.6207 _cell_length_b 11.6207 _cell_length_c 11.6230 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1569.578 _exptl_crystal_density_diffrn 4.034 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-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,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-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,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-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,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-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 Fe1 0.12490 0.00000 0.25000 0.63000 Ca1 0.12490 0.00000 0.25000 0.25000 Mg1 0.12490 0.00000 0.25000 0.08000 Mn1 0.12490 0.00000 0.25000 0.03000 Fe2 0.00000 0.25000 0.12500 0.63000 Ca2 0.00000 0.25000 0.12500 0.25000 Mg2 0.00000 0.25000 0.12500 0.08000 Mn2 0.00000 0.25000 0.12500 0.03000 AlY 0.00000 0.00000 0.00000 1.00000 Si1 0.37490 0.00000 0.25000 1.00000 Si3 0.00000 0.25000 0.37500 1.00000 O1 0.28480 0.09730 0.20250 1.00000 O2 0.09770 0.20240 0.28510 1.00000 O3 0.20240 0.28470 0.09760 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 Fe1 0.00760 0.01340 0.01300 0.00000 0.00000 0.00120 Ca1 0.00760 0.01340 0.01300 0.00000 0.00000 0.00120 Mg1 0.00760 0.01340 0.01300 0.00000 0.00000 0.00120 Mn1 0.00760 0.01340 0.01300 0.00000 0.00000 0.00120 Fe2 0.01280 0.01280 0.00680 0.00160 0.00000 0.00000 Ca2 0.01280 0.01280 0.00680 0.00160 0.00000 0.00000 Mg2 0.01280 0.01280 0.00680 0.00160 0.00000 0.00000 Mn2 0.01280 0.01280 0.00680 0.00160 0.00000 0.00000 AlY 0.00810 0.00840 0.00830 0.00010 -0.00060 -0.00050 Si1 0.01060 0.00910 0.00890 0.00000 0.00000 -0.00010 Si3 0.00860 0.00860 0.01110 0.00000 0.00000 0.00000 O1 0.01260 0.01260 0.01160 0.00090 -0.00200 0.00010 O2 0.01140 0.01140 0.01330 0.00100 0.00020 -0.00090 O3 0.01360 0.01180 0.01130 -0.00050 0.00070 0.00010