data_global _chemical_name_mineral 'Grossular' loop_ _publ_author_name 'Quartieri S' 'Chaboy J' 'Merli M' 'Oberti R' 'Ungaretti L' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 22 _journal_year 1995 _journal_page_first 159 _journal_page_last 169 _publ_section_title ; Local structural environment of calcium in garnets: A combined structure-refinement and XANES investigation Note: sample BRIC ; _database_code_amcsd 0007906 _chemical_compound_source 'Bric Canizzi, Liguria, Italy' _chemical_formula_sum 'Ca2.889 Fe.949 Mn.039 Al Ti.12 Si3 O12' _cell_length_a 11.967 _cell_length_b 11.967 _cell_length_c 11.967 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1713.783 _exptl_crystal_density_diffrn 3.720 _symmetry_space_group_name_H-M 'I a -3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,1/2-x,1/2+y' '1/2+z,-x,+y' '-y,1/2+z,1/2-x' '1/2-y,+z,-x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-z,1/2+x,1/2-y' '1/2-z,+x,-y' 'y,1/2-z,1/2+x' '1/2+y,-z,+x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' '3/4+x,1/4-z,3/4-y' '1/4+x,3/4-z,1/4-y' '3/4-z,1/4+y,3/4+x' '1/4-z,3/4+y,1/4+x' '3/4+y,1/4-x,3/4-z' '1/4+y,3/4-x,1/4-z' '3/4-x,1/4+z,3/4+y' '1/4-x,3/4+z,1/4+y' '3/4+z,1/4-y,3/4-x' '1/4+z,3/4-y,1/4-x' '3/4-y,1/4+x,3/4+z' '1/4-y,3/4+x,1/4+z' '1/4+x,1/4+z,1/4+y' '3/4+x,3/4+z,3/4+y' '1/4-z,1/4-y,1/4-x' '3/4-z,3/4-y,3/4-x' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-x,1/4-z,1/4-y' '3/4-x,3/4-z,3/4-y' '1/4+z,1/4+y,1/4+x' '3/4+z,3/4+y,3/4+x' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2-y,-z,1/2+x' '-y,1/2-z,+x' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2+y,z,1/2-x' '+y,1/2+z,-x' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/2-z,1/2+x,y' '-z,+x,1/2+y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '1/2-x,1/2+y,z' '-x,+y,1/2+z' '1/2+z,1/2-x,-y' '+z,-x,1/2-y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' '1/2+x,1/2-y,-z' '+x,-y,1/2-z' '3/4-x,3/4+z,1/4-y' '1/4-x,1/4+z,3/4-y' '3/4+z,3/4-y,1/4+x' '1/4+z,1/4-y,3/4+x' '3/4-y,3/4+x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4+x,3/4-z,1/4+y' '1/4+x,1/4-z,3/4+y' '3/4-z,3/4+y,1/4-x' '1/4-z,1/4+y,3/4-x' '3/4+y,3/4-x,1/4+z' '1/4+y,1/4-x,3/4+z' '1/4-x,3/4-z,3/4+y' '3/4-x,1/4-z,1/4+y' '1/4+z,3/4+y,3/4-x' '3/4+z,1/4+y,1/4-x' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+x,3/4+z,3/4-y' '3/4+x,1/4+z,1/4-y' '1/4-z,3/4-y,3/4+x' '3/4-z,1/4-y,1/4+x' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' 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 CaX 0.12500 0.00000 0.25000 0.96300 0.00608 Fe2+X 0.12500 0.00000 0.25000 0.02300 0.00608 Mn2+X 0.12500 0.00000 0.25000 0.01300 0.00608 AlY 0.00000 0.00000 0.00000 0.50000 0.00494 Fe3+Y 0.00000 0.00000 0.00000 0.38000 0.00494 Fe2+Y 0.00000 0.00000 0.00000 0.06000 0.00494 TiY 0.00000 0.00000 0.00000 0.06000 0.00494 SiZ 0.37500 0.00000 0.25000 1.00000 0.00431 O 0.03870 0.04690 0.65320 1.00000 0.00646 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 CaX 0.00435 0.00726 0.00726 0.00000 0.00000 0.00000 Fe2+X 0.00435 0.00726 0.00726 0.00000 0.00000 0.00000 Mn2+X 0.00435 0.00726 0.00726 0.00000 0.00000 0.00000 AlY 0.00508 0.00508 0.00508 0.00000 0.00000 0.00000 Fe3+Y 0.00508 0.00508 0.00508 0.00000 0.00000 0.00000 Fe2+Y 0.00508 0.00508 0.00508 0.00000 0.00000 0.00000 TiY 0.00508 0.00508 0.00508 0.00000 0.00000 0.00000 SiZ 0.00363 0.00435 0.00435 0.00000 0.00000 0.00000 O 0.00653 0.00653 0.00580 -0.00218 0.00073 0.00073