data_[Ba12B4Br12O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4014]
_cell_length_b [9.4463]
_cell_length_c [13.1910]
_cell_angle_alpha [92.5657]
_cell_angle_beta [98.2966]
_cell_angle_gamma [116.1792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3B(BrO)3]
_chemical_formula_sum '[Ba12 B4 Br12 O12]'
_cell_volume [1032.5206]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  2  0.1614  0.4881  0.3571  1
  Ba  Ba1  2  0.1730  0.0101  0.7663  1
  Ba  Ba2  2  0.2446  0.4241  0.0209  1
  Ba  Ba3  2  0.2747  0.0486  0.4239  1
  Ba  Ba4  2  0.3600  0.9961  0.1061  1
  Ba  Ba5  2  0.3821  0.5273  0.7510  1
  B  B6  2  0.2626  0.2593  0.2589  1
  B  B7  2  0.4227  0.2422  0.9475  1
  Br  Br8  2  0.0532  0.7358  0.2088  1
  Br  Br9  2  0.1160  0.2091  0.5736  1
  Br  Br10  2  0.1370  0.6882  0.8932  1
  Br  Br11  2  0.2124  0.7126  0.5887  1
  Br  Br12  2  0.4780  0.8510  0.3431  1
  Br  Br13  1  0.0000  0.0000  0.0000  1
  Br  Br14  1  0.5000  0.5000  0.5000  1
  O  O15  2  0.1298  0.1944  0.3075  1
  O  O16  2  0.3021  0.4047  0.2198  1
  O  O17  2  0.3500  0.3035  0.8735  1
  O  O18  2  0.3657  0.1889  0.2604  1
  O  O19  2  0.4215  0.0970  0.9225  1
  O  O20  2  0.4842  0.3215  0.0476  1
]