data_global _chemical_name_mineral 'Bazirite' loop_ _publ_author_name 'Hawthorne F C' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1987 _journal_year 1987 _journal_page_first 16 _journal_page_last 30 _publ_section_title ; The crystal chemistry of the benitoite group minerals and structural relations in (Si3O9) ring structures Sample: "late-stage interstitial mineral in aegirine-riebeckite granite", Rockall Island, Scotland ; _database_code_amcsd 0014809 _chemical_formula_sum 'Ba (Zr.97 Ti.03) Si3 O9' _cell_length_a 6.742 _cell_length_b 6.742 _cell_length_c 9.930 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 390.893 _exptl_crystal_density_diffrn 3.870 _symmetry_space_group_name_H-M 'P -6 c 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,x-y,-z' '-x+y,-x,1/2-z' '-y,-x,1/2+z' '-y,x-y,z' '-x+y,y,-z' 'x,y,1/2-z' 'x,x-y,1/2+z' '-x+y,-x,z' '-y,-x,-z' '-y,x-y,1/2-z' '-x+y,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 Ba 0.66667 0.33333 0.00000 1.00000 0.01430 Zr 0.33333 0.66667 0.00000 0.97000 0.00230 Ti 0.33333 0.66667 0.00000 0.03000 0.00230 Si 0.06150 0.28230 0.25000 1.00000 0.00860 O1 0.24810 0.19460 0.25000 1.00000 0.01310 O2 0.07670 0.42170 0.11510 1.00000 0.01190 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 Ba 0.01080 0.01080 0.02120 0.00540 0.00000 0.00000 Zr 0.00210 0.00210 0.00250 0.00110 0.00000 0.00000 Ti 0.00210 0.00210 0.00250 0.00110 0.00000 0.00000 Si 0.00750 0.00590 0.01210 0.00320 0.00000 0.00000 O1 0.00870 0.00520 0.02420 0.00250 0.00000 0.00000 O2 0.01050 0.00970 0.01410 0.00400 0.00050 0.00320