data_[Sc16Zn4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1378]
_cell_length_b [4.7923]
_cell_length_c [6.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Zn2Ir]
_chemical_formula_sum '[Sc16 Zn4 Ir2]'
_cell_volume [465.0803]
_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  4  0.0229  0.0000  0.7850  1.0
  Sc  Sc1  4  0.0925  0.5000  0.4412  1.0
  Sc  Sc2  4  0.1620  0.5000  0.9649  1.0
  Sc  Sc3  4  0.1962  0.0000  0.2990  1.0
  Zn  Zn4  4  0.1796  0.0000  0.7025  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]