data_[In2Pb2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  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 [6.7173]
_cell_length_b [4.4095]
_cell_length_c [7.2208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [InPbS2]
_chemical_formula_sum '[In2 Pb2 S4]'
_cell_volume [212.4364]
_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
[
  In  In0  2  0.2780  0.5000  0.4367  1
  Pb  Pb1  1  0.0000  0.0000  0.0000  1
  Pb  Pb2  1  0.5000  0.5000  0.0000  1
  S  S3  2  0.1035  0.5000  0.7438  1
  S  S4  2  0.3794  0.0000  0.2407  1
]