data_[Sc8Pb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.0987]
_cell_length_b [9.0987]
_cell_length_c [5.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [ScPb]
_chemical_formula_sum '[Sc8 Pb8]'
_cell_volume [471.9569]
_cell_formula_units_Z [8]
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  8  0.0692  0.3443  0.0000  1
  Pb  Pb1  8  0.1071  0.2272  0.5000  1
]