data_[As2Pb2S6]
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/m]
_cell_length_a [7.6078]
_cell_length_b [3.8179]
_cell_length_c [9.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [AsPbS3]
_chemical_formula_sum '[As2 Pb2 S6]'
_cell_volume [247.1239]
_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
[
  As  As0  2  0.1475  0.5000  0.7833  1
  Pb  Pb1  2  0.3291  0.0000  0.1687  1
  S  S2  2  0.2019  0.5000  0.3782  1
  S  S3  2  0.3291  0.5000  0.6196  1
  S  S4  1  0.0000  0.5000  0.0000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]