data_[Cd4Sn4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
  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 [4.1017]
_cell_length_b [19.6497]
_cell_length_c [12.9037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CdSnPb2Se5]
_chemical_formula_sum '[Cd4 Sn4 Pb8 Se20]'
_cell_volume [1040.0016]
_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
[
  Cd  Cd0  4  0.0000  0.2076  0.0241  1
  Sn  Sn1  4  0.0000  0.4526  0.4293  1
  Pb  Pb2  4  0.0000  0.1331  0.3220  1
  Pb  Pb3  4  0.0000  0.1467  0.6711  1
  Se  Se4  4  0.0000  0.0280  0.0527  1
  Se  Se5  4  0.0000  0.2944  0.6754  1
  Se  Se6  4  0.0000  0.3264  0.3760  1
  Se  Se7  4  0.0000  0.3455  0.0078  1
  Se  Se8  4  0.0000  0.4766  0.7655  1
]