data_[Ba8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4712]
_cell_length_b [14.1400]
_cell_length_c [8.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaBr2]
_chemical_formula_sum '[Ba8 Br16]'
_cell_volume [959.1850]
_cell_formula_units_Z [8]
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  4  0.0000  0.0243  0.7500  1.0
  Ba  Ba1  4  0.0000  0.3674  0.2500  1.0
  Br  Br2  8  0.1162  0.8247  0.0534  1.0
  Br  Br3  8  0.1964  0.4432  0.7442  1.0
]