data_[In4Ge4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3193]
_cell_length_b [18.2185]
_cell_length_c [12.5958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InGePb2Se5]
_chemical_formula_sum '[In4 Ge4 Pb8 Se20]'
_cell_volume [991.1779]
_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  0.0000  0.2039  0.0269  1.0
  Ge  Ge1  4  0.0000  0.4396  0.4320  1.0
  Pb  Pb2  4  0.0000  0.1174  0.3293  1.0
  Pb  Pb3  4  0.0000  0.1359  0.6816  1.0
  Se  Se4  4  0.0000  0.0432  0.0285  1.0
  Se  Se5  4  0.0000  0.2972  0.6732  1.0
  Se  Se6  4  0.0000  0.3117  0.3697  1.0
  Se  Se7  4  0.0000  0.3528  0.0137  1.0
  Se  Se8  4  0.0000  0.4925  0.7691  1.0
]