data_[Sc16Cu4Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7729]
_cell_length_b [12.6764]
_cell_length_c [5.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8Cu2Ir]
_chemical_formula_sum '[Sc16 Cu4 Ir2]'
_cell_volume [461.4635]
_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  0.2083  0.1214  0.1060  1
  Sc  Sc1  4  0.0000  0.2115  0.5000  1
  Sc  Sc2  4  0.1309  0.5000  0.3086  1
  Cu  Cu3  4  0.0000  0.2986  0.0000  1
  Ir  Ir4  2  0.0000  0.0000  0.5000  1
]