data_[In4Pb2Se6]
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 [P2_1/m]
_cell_length_a [6.9969]
_cell_length_b [4.2935]
_cell_length_c [12.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In2PbSe3]
_chemical_formula_sum '[In4 Pb2 Se6]'
_cell_volume [381.4846]
_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  0.3932  0.2500  0.8909  1
  In  In1  2  0.4571  0.2500  0.6365  1
  Pb  Pb2  2  0.0714  0.2500  0.3422  1
  Se  Se3  2  0.0468  0.2500  0.8064  1
  Se  Se4  2  0.2480  0.7500  0.5272  1
  Se  Se5  2  0.3777  0.2500  0.1072  1
]