data_[Hf5Cu4Re1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2660]
_cell_length_b [3.2660]
_cell_length_c [16.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf5Cu4Re]
_chemical_formula_sum '[Hf5 Cu4 Re1]'
_cell_volume [172.5855]
_cell_formula_units_Z [1]
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  0.5000  0.0980  1
  Hf  Hf1  2  0.5000  0.5000  0.3009  1
  Hf  Hf2  1  0.5000  0.5000  0.5000  1
  Cu  Cu3  2  0.0000  0.0000  0.2012  1
  Cu  Cu4  2  0.0000  0.0000  0.4023  1
  Re  Re5  1  0.0000  0.0000  0.0000  1
]