data_[Hf2Sc6Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.3775]
_cell_length_b [8.2605]
_cell_length_c [6.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [HfSc3Ir2]
_chemical_formula_sum '[Hf2 Sc6 Ir4]'
_cell_volume [239.4275]
_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
[
  Hf  Hf0  2  0.5000  0.4204  0.5111  1
  Sc  Sc1  2  0.0000  0.0847  0.4871  1
  Sc  Sc2  2  0.0000  0.3238  0.8553  1
  Sc  Sc3  2  0.5000  0.1732  0.1466  1
  Ir  Ir4  2  0.0000  0.3553  0.2638  1
  Ir  Ir5  2  0.5000  0.1565  0.7360  1
]