data_[Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5821]
_cell_length_b [6.2777]
_cell_length_c [11.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Br]
_chemical_formula_sum '[Br12]'
_cell_volume [544.4374]
_cell_formula_units_Z [12]
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
[
  Br  Br0  4  0.0871  0.5942  0.1730  1.0
  Br  Br1  4  0.1955  0.3365  0.3407  1.0
  Br  Br2  2  0.0000  0.3568  0.5000  1.0
  Br  Br3  2  0.0000  0.8478  0.0000  1.0
]