data_global _chemical_name_mineral 'Almandine' 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 MP12 ; _database_code_amcsd 0007903 _chemical_compound_source 'metasedimentary rocks of the Ivrea-Verbano Zone, Italy' _chemical_formula_sum 'Ca.51 Fe1.56 Mn.039 Mg.921 (Al1.99 Ti.01) Si3 O12' _cell_length_a 11.571 _cell_length_b 11.571 _cell_length_c 11.571 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1549.219 _exptl_crystal_density_diffrn 3.966 _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 0.17000 0.00798 Fe2+X 0.12500 0.00000 0.25000 0.52000 0.00798 Mn2+X 0.12500 0.00000 0.25000 0.01300 0.00798 MgX 0.12500 0.00000 0.25000 0.30700 0.00798 AlY 0.00000 0.00000 0.00000 0.99500 0.00431 TiY 0.00000 0.00000 0.00000 0.00500 0.00431 SiZ 0.37500 0.00000 0.25000 1.00000 0.00469 O 0.03440 0.04860 0.65280 1.00000 0.00735 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 0.00475 0.00950 0.00950 0.00000 0.00000 0.00000 Fe2+X 0.00475 0.00950 0.00950 0.00000 0.00000 0.00000 Mn2+X 0.00475 0.00950 0.00950 0.00000 0.00000 0.00000 MgX 0.00475 0.00950 0.00950 0.00000 0.00000 0.00000 AlY 0.00407 0.00407 0.00407 0.00000 0.00000 0.00000 TiY 0.00407 0.00407 0.00407 0.00000 0.00000 0.00000 SiZ 0.00543 0.00407 0.00407 0.00000 0.00000 0.00000 O 0.00882 0.00746 0.00543 0.00136 -0.00136 0.00068