data_[Hf2Cu2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7366]
_cell_length_b [3.7366]
_cell_length_c [5.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [HfCuB]
_chemical_formula_sum '[Hf2 Cu2 B2]'
_cell_volume [79.2545]
_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  0.0000  0.5000  0.1945  1
  Cu  Cu1  2  0.0000  0.5000  0.6874  1
  B  B2  2  0.0000  0.0000  0.5000  1
]