data_[Re2I4Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6396]
_cell_length_b [7.7778]
_cell_length_c [8.5453]
_cell_angle_alpha [78.4804]
_cell_angle_beta [78.1791]
_cell_angle_gamma [83.1989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2I4Br5]
_chemical_formula_sum '[Re2 I4 Br5]'
_cell_volume [485.3866]
_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  2  0.0476  0.0641  0.5896  1
  I  I1  2  0.2923  0.2847  0.9028  1
  I  I2  2  0.3058  0.2234  0.4018  1
  Br  Br3  2  0.1419  0.8378  0.7910  1
  Br  Br4  2  0.1822  0.7209  0.3299  1
  Br  Br5  1  0.5000  0.5000  0.0000  1
]