data_[Sc20Cu4Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.1437]
_cell_length_b [11.1437]
_cell_length_c [11.1437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sc5CuSe8]
_chemical_formula_sum '[Sc20 Cu4 Se32]'
_cell_volume [1383.8390]
_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  16  0.1191  0.1191  0.6191  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Cu  Cu2  4  0.2500  0.2500  0.2500  1
  Se  Se3  16  0.1219  0.1219  0.3781  1
  Se  Se4  16  0.1333  0.1333  0.8667  1
]