data_[Sc16Al4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9373]
_cell_length_b [6.5328]
_cell_length_c [14.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc8Al2Ir]
_chemical_formula_sum '[Sc16 Al4 Ir2]'
_cell_volume [475.6912]
_cell_formula_units_Z [2]
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  0.0000  0.2312  0.6307  1.0
  Sc  Sc1  4  0.0000  0.0000  0.1870  1.0
  Sc  Sc2  4  0.0000  0.2488  0.0000  1.0
  Al  Al3  4  0.0000  0.5000  0.1864  1.0
  Ir  Ir4  2  0.0000  0.5000  0.5000  1.0
]