data_global _chemical_name_mineral 'Benitoite' loop_ _publ_author_name 'Zachariasen W H' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 74 _journal_year 1930 _journal_page_first 139 _journal_page_last 146 _publ_section_title ; The crystal structure of benitoite, BaTiSi3O9 ; _database_code_amcsd 0010497 _chemical_compound_source 'Dallas Gem Mine, San Benito, Ca' _chemical_formula_sum 'Ba Ti Si3 O9' _cell_length_a 6.60 _cell_length_b 6.60 _cell_length_c 9.74 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 367.432 _exptl_crystal_density_diffrn 3.737 _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 0.05600 0.27800 0.25000 O1 0.22200 0.19500 0.25000 O2 0.08300 0.43000 0.11700