data_global _chemical_name_mineral 'Andradite' loop_ _publ_author_name 'Galuskina I O' 'Galuskin E V' 'Dzierzanowski P' 'Armbruster T' 'Kozanecki M' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1688 _journal_page_last 1692 _publ_section_title ; A natural scandian garnet ; _database_code_amcsd 0003948 _chemical_formula_sum 'Ca2.97 Mg.124 Fe1.025 Zr.584 Ti.654 Sc.154 Cr.152 Hf.008 V.004 Si1.899 Al.42 O12' _cell_length_a 12.331 _cell_length_b 12.331 _cell_length_c 12.331 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1874.973 _exptl_crystal_density_diffrn 3.805 _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 CaA 0.87500 0.00000 0.75000 0.99000 0.01740 MgA 0.87500 0.00000 0.75000 0.01000 0.01740 Fe3+B 0.00000 0.00000 0.00000 0.33200 0.01190 ZrB 0.00000 0.00000 0.00000 0.29200 0.01190 Ti4+B 0.00000 0.00000 0.00000 0.14700 0.01190 ScB 0.00000 0.00000 0.00000 0.07700 0.01190 CrB 0.00000 0.00000 0.00000 0.07600 0.01190 MgB 0.00000 0.00000 0.00000 0.04700 0.01190 Fe2+B 0.00000 0.00000 0.00000 0.02000 0.01190 HfB 0.00000 0.00000 0.00000 0.00400 0.01190 VB 0.00000 0.00000 0.00000 0.00200 0.01190 SiT 0.12500 0.00000 0.75000 0.63300 0.01000 AlT 0.12500 0.00000 0.75000 0.14000 0.01000 Ti4+T 0.12500 0.00000 0.75000 0.12000 0.01000 Fe3+T 0.12500 0.00000 0.75000 0.10700 0.01000 O 0.03660 0.04930 0.65390 1.00000 0.01940 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 CaA 0.01310 0.01950 0.01950 0.00000 0.00000 0.00470 MgA 0.01310 0.01950 0.01950 0.00000 0.00000 0.00470 Fe3+B 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 ZrB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 Ti4+B 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 ScB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 CrB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 MgB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 Fe2+B 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 HfB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 VB 0.01190 0.01190 0.01190 0.00060 0.00060 0.00060 SiT 0.00690 0.01150 0.01150 0.00000 0.00000 0.00000 AlT 0.00690 0.01150 0.01150 0.00000 0.00000 0.00000 Ti4+T 0.00690 0.01150 0.01150 0.00000 0.00000 0.00000 Fe3+T 0.00690 0.01150 0.01150 0.00000 0.00000 0.00000 O 0.02100 0.01320 0.02410 -0.00270 0.00570 -0.00150