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: before heating Note: Data was obtained from the ICSD ; _database_code_amcsd 0001147 _chemical_formula_sum 'Ca9.9 Fe3.08 Al7.02 Si12 O48' _cell_length_a 11.845 _cell_length_b 11.858 _cell_length_c 11.846 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1663.865 _exptl_crystal_density_diffrn 3.719 _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 0.24990 0.84000 0.00790 Fe1 0.12510 0.00010 0.24990 0.16000 0.00790 Ca2 0.62500 0.00000 0.25000 0.80000 0.00790 Fe2 0.62500 0.00000 0.25000 0.20000 0.00790 Ca3 0.00010 0.25000 0.12500 0.90000 0.00800 Fe3 0.00010 0.25000 0.12500 0.10000 0.00800 Ca4 0.50000 0.75000 0.12500 0.77000 0.00840 Fe4 0.50000 0.75000 0.12500 0.23000 0.00840 Ca5 0.25000 0.12500 0.00000 0.77000 0.00810 Fe5 0.25000 0.12500 0.00000 0.23000 0.00810 Ca6 0.25000 0.62500 0.00000 0.87000 0.00780 Fe6 0.25000 0.62500 0.00000 0.13000 0.00780 Al1 0.00000 0.00000 0.00000 0.86000 0.00750 Fe7 0.00000 0.00000 0.00000 0.14000 0.00750 Al2 0.50000 0.00000 0.00000 0.81000 0.00670 Fe8 0.50000 0.00000 0.00000 0.19000 0.00670 Al3 0.25000 0.25000 0.25000 1.00000 0.00640 Al4 0.75000 0.25000 0.25000 0.85000 0.00670 Fe9 0.75000 0.25000 0.25000 0.15000 0.00670 Al5 0.00000 0.50000 0.00000 0.93000 0.00700 Fe10 0.00000 0.50000 0.00000 0.07000 0.00700 Al6 0.50000 0.50000 0.00000 0.84000 0.00730 Fe11 0.50000 0.50000 0.00000 0.16000 0.00730 Al7 0.25000 0.75000 0.25000 0.85000 0.00700 Fe12 0.25000 0.75000 0.25000 0.15000 0.00700 Al8 0.75000 0.75000 0.25000 0.88000 0.00610 Fe13 0.75000 0.75000 0.25000 0.12000 0.00610 Si1 0.37500 0.00010 0.25020 1.00000 0.00630 Si2 0.87510 0.00010 0.24990 1.00000 0.00620 Si3 0.00010 0.75000 0.12490 1.00000 0.00660 Si4 0.49990 0.25000 0.12500 1.00000 0.00660 Si5 0.24990 0.37490 0.00020 1.00000 0.00640 Si6 0.75030 0.12500 0.00000 1.00000 0.00640 O1 0.53830 0.54570 0.15160 1.00000 0.00810 O2 0.03790 0.45450 0.15120 1.00000 0.00840 O3 0.90180 0.29570 0.28820 1.00000 0.00850 O4 0.40160 0.70420 0.28830 1.00000 0.00890 O5 0.65190 0.03820 0.04600 1.00000 0.00830 O6 0.15120 0.96200 0.04560 1.00000 0.00850 O7 0.70430 0.71180 0.09820 1.00000 0.00840 O8 0.20430 0.28800 0.09870 1.00000 0.00850 O9 0.04570 0.65160 0.03820 1.00000 0.00870 O10 0.54580 0.34850 0.03830 1.00000 0.00840 O11 0.21210 0.59840 0.20420 1.00000 0.00770 O12 0.71160 0.40160 0.20410 1.00000 0.00860 O13 0.53800 0.45430 0.34860 1.00000 0.00850 O14 0.03810 0.54570 0.34810 1.00000 0.00830 O15 0.09880 0.20420 0.28830 1.00000 0.00820 O16 0.59820 0.79580 0.28820 1.00000 0.00860 O17 0.84860 0.53860 0.04570 1.00000 0.00860 O18 0.34830 0.46180 0.04610 1.00000 0.00870 O19 0.29570 0.78880 0.09840 1.00000 0.00860 O20 0.79600 0.21160 0.09820 1.00000 0.00870 O21 0.45390 0.15200 0.03850 1.00000 0.00870 O22 0.95420 0.84860 0.03850 1.00000 0.00840 O23 0.71200 0.59810 0.29610 1.00000 0.00860 O24 0.21170 0.40150 0.29540 1.00000 0.00870