data_[Hf4Sc4Cu4]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3361]
_cell_length_b [3.2106]
_cell_length_c [16.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfScCu]
_chemical_formula_sum '[Hf4 Sc4 Cu4]'
_cell_volume [231.8134]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.4537  1
  Hf  Hf1  2  0.5000  0.0000  0.8489  1
  Sc  Sc2  2  0.0000  0.0000  0.6562  1
  Sc  Sc3  2  0.5000  0.0000  0.0417  1
  Cu  Cu4  2  0.0000  0.0000  0.2924  1
  Cu  Cu5  2  0.5000  0.0000  0.2107  1
]