data_global _chemical_name_mineral 'Kimzeyite' loop_ _publ_author_name 'Schingaro E' 'Scordari F' 'Capitanio F' 'Parodi G' 'Smith D C' 'Mottana A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 749 _journal_page_last 759 _publ_section_title ; Crystal chemistry of kimzeyite from Anguillara, Mts. Sabatini, Italy Sample: AD collected with a point detector ; _database_code_amcsd 0006892 _chemical_compound_source 'Anguillara, Mts. Sabatini, Italy' _chemical_formula_sum '(Ca2.97 Ba.03) Mg.11 Zr1.12 Ti.68 Fe.92 Si1.35 Al.81 O12' _cell_length_a 12.397 _cell_length_b 12.397 _cell_length_c 12.397 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1905.241 _exptl_crystal_density_diffrn 3.930 _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 Ca 0.12500 0.00000 0.25000 0.99000 0.00960 Ba 0.12500 0.00000 0.25000 0.01000 0.00960 Mg 0.00000 0.00000 0.00000 0.05500 0.00580 Zr 0.00000 0.00000 0.00000 0.56000 0.00580 Ti 0.00000 0.00000 0.00000 0.34000 0.00580 Fe 0.00000 0.00000 0.00000 0.04000 0.00580 Si 0.37500 0.00000 0.25000 0.45000 0.00640 Al 0.37500 0.00000 0.25000 0.27000 0.00640 Fe 0.37500 0.00000 0.25000 0.28000 0.00640 O 0.03620 0.04990 0.65360 1.00000 0.01050 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 Ca 0.00690 0.01160 0.01160 0.00000 0.00000 0.00280 Ba 0.00690 0.01160 0.01160 0.00000 0.00000 0.00280 Mg 0.00580 0.00580 0.00580 0.00050 0.00050 0.00050 Zr 0.00580 0.00580 0.00580 0.00050 0.00050 0.00050 Ti 0.00580 0.00580 0.00580 0.00050 0.00050 0.00050 Fe 0.00580 0.00580 0.00580 0.00050 0.00050 0.00050 Si 0.00530 0.00700 0.00700 0.00000 0.00000 0.00000 Al 0.00530 0.00700 0.00700 0.00000 0.00000 0.00000 Fe 0.00530 0.00700 0.00700 0.00000 0.00000 0.00000 O 0.01630 0.01030 0.00780 -0.00320 0.00250 -0.00150