data_[Sc4In4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [Cmc2_1]
_cell_length_a [4.0763]
_cell_length_b [18.2833]
_cell_length_c [13.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScInPb2Se5]
_chemical_formula_sum '[Sc4 In4 Pb8 Se20]'
_cell_volume [1005.0499]
_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
[
  Sc  Sc0  4  0.0000  0.2059  0.0256  1.0
  In  In1  4  0.0000  0.4470  0.4348  1.0
  Pb  Pb2  4  0.0000  0.1292  0.6630  1.0
  Pb  Pb3  4  0.0000  0.1303  0.3131  1.0
  Se  Se4  4  0.0000  0.0499  0.0564  1.0
  Se  Se5  4  0.0000  0.2902  0.6650  1.0
  Se  Se6  4  0.0000  0.3056  0.3870  1.0
  Se  Se7  4  0.0000  0.3529  0.0102  1.0
  Se  Se8  4  0.0000  0.4856  0.7688  1.0
]