data_global _chemical_name_mineral 'Benitoite' loop_ _publ_author_name 'Fisher V K' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 129 _journal_year 1969 _journal_page_first 222 _journal_page_last 243 _publ_section_title ; Verfeinerung der kristallstruktur von benitoit BaTi[Si3O9] Sample: Dallas Gem Mine, San Benito, Ca ; _database_code_amcsd 0010684 _chemical_formula_sum 'Ba Ti Si3 O9' _cell_length_a 6.6410 _cell_length_b 6.6410 _cell_length_c 9.759 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 372.737 _exptl_crystal_density_diffrn 3.684 _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 Ba 0.66667 0.33333 0.00000 Ti 0.33333 0.66667 0.00000 Si 0.07113 0.28941 0.25000 O1 0.25348 0.19273 0.25000 O2 0.08800 0.43019 0.11275 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 Si 0.00380 0.00357 0.00318 0.00199 0.00000 0.00000 O1 0.00637 0.00550 0.01356 0.00298 0.00000 0.00000 O2 0.00778 0.00897 0.00782 0.00395 0.00139 0.00407