data_global
_chemical_name_mineral 'Benitoite'
loop_
_publ_author_name
'Zachariasen W'
_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 Ba Ti Si3 O9
 _cod_database_code 1010959
;
_database_code_amcsd 0017678
_chemical_formula_sum 'Ba Si3 O9 Ti'
_cell_length_a 6.60
_cell_length_b 6.60
_cell_length_c 9.71
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 366.301
_exptl_crystal_density_diffrn      3.749
_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
Ba1   0.66667   0.33333   0.00000
Si1   0.22200  -0.05600   0.25000
O1   0.22200   0.19400   0.25000
Ti1   0.33333   0.66667   0.00000
O2   0.34700  -0.08300   0.11670