data_[Pb2Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2584]
_cell_length_b [4.4359]
_cell_length_c [12.9070]
_cell_angle_alpha [80.5724]
_cell_angle_beta [85.7680]
_cell_angle_gamma [89.8987]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PbSeS2]
_chemical_formula_sum '[Pb2 Se2 S4]'
_cell_volume [239.8471]
_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
[
  Pb  Pb0  2  0.2246  0.6964  0.6120  1
  Se  Se1  2  0.2740  0.8043  0.3850  1
  S  S2  2  0.1497  0.6147  0.1010  1
  S  S3  2  0.1844  0.6769  0.8919  1
]