data_[Re4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6699]
_cell_length_b [6.7928]
_cell_length_c [7.2000]
_cell_angle_alpha [91.8263]
_cell_angle_beta [104.1480]
_cell_angle_gamma [118.8126]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReSe2]
_chemical_formula_sum '[Re4 Se8]'
_cell_volume [272.8234]
_cell_formula_units_Z [4]
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  0.0642  0.3162  0.4908  1.0
  Re  Re1  2  0.4867  0.2909  0.4968  1.0
  Se  Se2  2  0.2204  0.1065  0.7085  1.0
  Se  Se3  2  0.2492  0.8656  0.3175  1.0
  Se  Se4  2  0.2553  0.3864  0.2238  1.0
  Se  Se5  2  0.2741  0.6573  0.7446  1.0
]