data_[In4Pb16Se24]
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 [Cc]
_cell_length_a [15.1486]
_cell_length_b [8.0307]
_cell_length_c [13.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In(Pb2Se3)2]
_chemical_formula_sum '[In4 Pb16 Se24]'
_cell_volume [1499.1651]
_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  4  0.4212  0.2873  0.1001  1
  Pb  Pb1  4  0.1455  0.4593  0.5299  1
  Pb  Pb2  4  0.1959  0.1056  0.8498  1
  Pb  Pb3  4  0.3422  0.3363  0.3403  1
  Pb  Pb4  4  0.4543  0.1734  0.6946  1
  Se  Se5  4  0.0172  0.2834  0.8058  1
  Se  Se6  4  0.1545  0.2518  0.3670  1
  Se  Se7  4  0.2397  0.2175  0.0655  1
  Se  Se8  4  0.2871  0.3375  0.7375  1
  Se  Se9  4  0.4405  0.0244  0.9964  1
  Se  Se10  4  0.4815  0.4352  0.5588  1
]