data_[Se4S5]
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 [Pm]
_cell_length_a [6.4979]
_cell_length_b [15.0000]
_cell_length_c [13.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Se4S5]
_chemical_formula_sum '[Se4 S5]'
_cell_volume [1266.6680]
_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
[
  Se  Se0  1  0.2136  0.5000  0.7098  1
  Se  Se1  1  0.8047  0.5000  0.0778  1
  Se  Se2  1  0.9627  0.5000  0.2895  1
  Se  Se3  1  0.9691  0.5000  0.5493  1
  S  S4  1  0.0107  0.5000  0.8243  1
  S  S5  1  0.2034  0.5000  0.4419  1
  S  S6  1  0.2808  0.5000  0.1345  1
  S  S7  1  0.4756  0.5000  0.0302  1
  S  S8  1  0.6985  0.5000  0.3714  1
]