data_[Re4Se6S2]
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 [Cm]
_cell_length_a [5.9209]
_cell_length_b [3.4159]
_cell_length_c [22.8663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Re2Se3S]
_chemical_formula_sum '[Re4 Se6 S2]'
_cell_volume [462.4792]
_cell_formula_units_Z [2]
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  0.4248  0.5000  0.0029  1
  Re  Re1  2  0.4248  0.0000  0.5000  1
  Se  Se2  2  0.2581  0.5000  0.4318  1
  Se  Se3  2  0.2581  0.5000  0.5682  1
  Se  Se4  2  0.2581  0.0000  0.9340  1
  S  S5  2  0.2581  0.0000  0.0631  1
]