data_global _chemical_name_mineral 'Grossular' loop_ _publ_author_name 'Allen F M' 'Buseck P R' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 568 _journal_page_last 584 _publ_section_title ; XRD, FTIR, and TEM studies of optically anisotropic grossular garnets Sample: after heating Note: Data was obtained from the ICSD ; _database_code_amcsd 0001148 _chemical_formula_sum 'Ca2.475 Fe.745 Al1.78 Si3 O12' _cell_length_a 11.837 _cell_length_b 11.840 _cell_length_c 11.836 _cell_angle_alpha 90.01 _cell_angle_beta 89.98 _cell_angle_gamma 90 _cell_volume 1658.816 _exptl_crystal_density_diffrn 3.724 _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 0.12500 0.00000 0.25000 0.85000 0.00760 Fe1 0.12500 0.00000 0.25000 0.15000 0.00760 Ca2 0.62490 0.00000 0.25000 0.86000 0.00750 Fe2 0.62490 0.00000 0.25000 0.14000 0.00750 Ca3 0.00010 0.24990 0.12510 0.84000 0.00760 Fe3 0.00010 0.24990 0.12510 0.16000 0.00760 Ca4 0.50000 0.75000 0.12510 0.81000 0.00780 Fe4 0.50000 0.75000 0.12510 0.19000 0.00780 Ca5 0.25000 0.12500 0.00010 0.78000 0.00780 Fe5 0.25000 0.12500 0.00010 0.22000 0.00780 Ca6 0.25000 0.62500 0.00010 0.81000 0.00760 Fe6 0.25000 0.62500 0.00010 0.19000 0.00760 Al1 0.00000 0.00000 0.00000 0.88000 0.00640 Fe7 0.00000 0.00000 0.00000 0.12000 0.00640 Al2 0.50000 0.00000 0.00000 0.87000 0.00670 Fe8 0.50000 0.00000 0.00000 0.13000 0.00670 Al3 0.25000 0.25000 0.25000 0.90000 0.00610 Fe9 0.25000 0.25000 0.25000 0.10000 0.00610 Al4 0.75000 0.25000 0.25000 0.91000 0.00610 Fe10 0.75000 0.25000 0.25000 0.09000 0.00610 Al5 0.00000 0.50000 0.00000 0.87000 0.00680 Fe11 0.00000 0.50000 0.00000 0.13000 0.00680 Al6 0.50000 0.50000 0.00000 0.90000 0.00600 Fe12 0.50000 0.50000 0.00000 0.10000 0.00600 Al7 0.25000 0.75000 0.25000 0.89000 0.00610 Fe13 0.25000 0.75000 0.25000 0.11000 0.00610 Al8 0.75000 0.75000 0.25000 0.90000 0.00570 Fe14 0.75000 0.75000 0.25000 0.10000 0.00570 Si1 0.37510 0.00000 0.25000 1.00000 0.00600 Si2 0.87510 0.00000 0.25010 1.00000 0.00600 Si3 0.00010 0.74990 0.12510 1.00000 0.00600 Si4 0.50010 0.24990 0.12510 1.00000 0.00600 Si5 0.25000 0.37510 -0.00010 1.00000 0.00580 Si6 0.75010 0.12500 0.00010 1.00000 0.00580 O1 0.53840 0.54570 0.15160 1.00000 0.00780 O2 0.03820 0.45440 0.15150 1.00000 0.00750 O3 0.90170 0.29570 0.28780 1.00000 0.00790 O4 0.40170 0.70420 0.28830 1.00000 0.00810 O5 0.65160 0.03820 0.04570 1.00000 0.00770 O6 0.15160 0.96190 0.04610 1.00000 0.00810 O7 0.70410 0.71190 0.09810 1.00000 0.00810 O8 0.20420 0.28820 0.09820 1.00000 0.00830 O9 0.04580 0.65150 0.03840 1.00000 0.00790 O10 0.54600 0.34840 0.03830 1.00000 0.00760 O11 0.21180 0.59850 0.20410 1.00000 0.00760 O12 0.71160 0.40140 0.20410 1.00000 0.00780 O13 0.53820 0.45410 0.34820 1.00000 0.00820 O14 0.03800 0.54580 0.34830 1.00000 0.00800 O15 0.09830 0.20430 0.28790 1.00000 0.00820 O16 0.59830 0.79580 0.28780 1.00000 0.00800 O17 0.84830 0.53830 0.04540 1.00000 0.00820 O18 0.34810 0.46180 0.04560 1.00000 0.00800 O19 0.29570 0.78830 0.09840 1.00000 0.00840 O20 0.79580 0.21180 0.09830 1.00000 0.00790 O21 0.45420 0.15150 0.03810 1.00000 0.00810 O22 0.95420 0.84840 0.03800 1.00000 0.00800 O23 0.71150 0.59840 0.29580 1.00000 0.00740 O24 0.21190 0.40160 0.29590 1.00000 0.00780