data_[Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3563]
_cell_length_b [5.6104]
_cell_length_c [7.2080]
_cell_angle_alpha [67.9285]
_cell_angle_beta [88.2126]
_cell_angle_gamma [68.0849]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Se2S]
_chemical_formula_sum '[Se4 S2]'
_cell_volume [184.7235]
_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
[
  Se  Se0  1  0.0158  0.6068  0.2946  1
  Se  Se1  1  0.3841  0.0034  0.0000  1
  Se  Se2  1  0.4753  0.5094  0.2127  1
  Se  Se3  1  0.9456  0.2390  0.8764  1
  S  S4  1  0.1115  0.1408  0.5100  1
  S  S5  1  0.4891  0.9414  0.6227  1
]