data_[Re4Se12]
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 [Cm]
_cell_length_a [30.7808]
_cell_length_b [17.7713]
_cell_length_c [5.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReSe3]
_chemical_formula_sum '[Re4 Se12]'
_cell_volume [3237.1111]
_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  0.0293  0.0000  0.9910  1
  Re  Re1  2  0.4670  0.5000  0.6256  1
  Se  Se2  4  0.0643  0.1036  0.1127  1
  Se  Se3  4  0.4347  0.3926  0.7382  1
  Se  Se4  2  0.0447  0.0000  0.5913  1
  Se  Se5  2  0.4608  0.5000  0.2095  1
]