data_[Sc88Ir32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.3132]
_cell_length_b [13.3132]
_cell_length_c [13.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc11Ir4]
_chemical_formula_sum '[Sc88 Ir32]'
_cell_volume [2359.6350]
_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  32  0.1176  0.1176  0.3824  1
  Sc  Sc1  32  0.1568  0.1568  0.1568  1
  Sc  Sc2  24  0.0000  0.0000  0.1989  1
  Ir  Ir3  24  0.0000  0.2500  0.2500  1
  Ir  Ir4  4  0.0000  0.0000  0.0000  1
  Ir  Ir5  4  0.0000  0.0000  0.5000  1
]