data_[Re1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [7.4534]
_cell_length_b [7.4534]
_cell_length_c [17.9913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ReBr6]
_chemical_formula_sum '[Re1 Br6]'
_cell_volume [999.4747]
_cell_formula_units_Z [1]
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
[
  Re  Re0  1  0.0000  0.0000  0.4983  1
  Br  Br1  4  0.2213  0.2213  0.4624  1
  Br  Br2  1  0.0000  0.0000  0.6287  1
  Br  Br3  1  0.5000  0.5000  0.5233  1
]