data_[Br16]
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 [P4/m]
_cell_length_a [12.3958]
_cell_length_b [12.3958]
_cell_length_c [4.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Br]
_chemical_formula_sum '[Br16]'
_cell_volume [710.4129]
_cell_formula_units_Z [16]
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  0.0392  0.3367  0.0000  1.0
  Br  Br1  4  0.0425  0.8361  0.0000  1.0
  Br  Br2  4  0.2730  0.6838  0.5000  1.0
  Br  Br3  4  0.2856  0.4790  0.5000  1.0
]