data_[In4Pb4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2136]
_cell_length_b [4.2551]
_cell_length_c [7.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InPbSe2]
_chemical_formula_sum '[In4 Pb4 Se8]'
_cell_volume [462.0924]
_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
[
  In  In0  2  0.0000  0.0000  0.5000  1.0
  In  In1  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb2  4  0.2470  0.0000  0.2480  1.0
  Se  Se3  4  0.1120  0.0000  0.9020  1.0
  Se  Se4  4  0.1232  0.5000  0.3411  1.0
]