data_[Pb4Se4S4]
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 [Cmm2]
_cell_length_a [3.7864]
_cell_length_b [21.8945]
_cell_length_c [6.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [PbSeS]
_chemical_formula_sum '[Pb4 Se4 S4]'
_cell_volume [554.4539]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.0741  1
  Pb  Pb1  2  0.0000  0.5000  0.5857  1
  Se  Se2  4  0.0000  0.4165  0.2515  1
  S  S3  4  0.0000  0.0770  0.7466  1
]