data_[As4Pb4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5437]
_cell_length_b [7.1204]
_cell_length_c [11.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsPbS2]
_chemical_formula_sum '[As4 Pb4 S8]'
_cell_volume [435.7252]
_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
[
  As  As0  4  0.4641  0.1731  0.5193  1.0
  Pb  Pb1  4  0.1119  0.5814  0.6839  1.0
  S  S2  4  0.1250  0.7334  0.9348  1.0
  S  S3  4  0.3743  0.2489  0.8192  1.0
]