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