data_[Re8Se4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3431]
_cell_length_b [3.0981]
_cell_length_c [10.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re2SeS2]
_chemical_formula_sum '[Re8 Se4 S8]'
_cell_volume [466.7471]
_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  4  0.0070  0.5000  0.6931  1
  Re  Re1  4  0.0191  0.0000  0.1292  1
  Se  Se2  4  0.1132  0.5000  0.5965  1
  S  S3  4  0.1161  0.0000  0.8755  1
  S  S4  4  0.1320  0.5000  0.2987  1
]