data_[Sn1P1Pb1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0254]
_cell_length_b [5.0254]
_cell_length_c [6.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SnPPbS2]
_chemical_formula_sum '[Sn1 P1 Pb1 S2]'
_cell_volume [160.4946]
_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
[
  Sn  Sn0  1  0.0000  0.0000  0.5000  1
  P  P1  1  0.5000  0.5000  0.5000  1
  Pb  Pb2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.0000  0.5000  0.0000  1
]