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 [4.0676]
_cell_length_b [18.2483]
_cell_length_c [13.4623]
_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 [999.2585]
_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  0.0257  1
  In  In1  4  0.0000  0.4471  0.4348  1
  Pb  Pb2  4  0.0000  0.1291  0.6631  1
  Pb  Pb3  4  0.0000  0.1304  0.3132  1
  Se  Se4  4  0.0000  0.0498  0.0564  1
  Se  Se5  4  0.0000  0.2902  0.6650  1
  Se  Se6  4  0.0000  0.3055  0.3869  1
  Se  Se7  4  0.0000  0.3530  0.0102  1
  Se  Se8  4  0.0000  0.4856  0.7687  1
]