data_[Re2Se3S1]
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 [Pm]
_cell_length_a [5.8954]
_cell_length_b [3.1208]
_cell_length_c [11.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Re2Se3S]
_chemical_formula_sum '[Re2 Se3 S1]'
_cell_volume [213.2913]
_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  1  0.1139  0.5000  0.9965  1
  Re  Re1  1  0.5182  0.0000  0.9971  1
  Se  Se2  1  0.3193  0.0000  0.1598  1
  Se  Se3  1  0.6879  0.5000  0.8686  1
  Se  Se4  1  0.8153  0.5000  0.1248  1
  S  S5  1  0.1633  0.0000  0.8532  1
]