data_[Hf4Cu4B4]
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 [Imm2]
_cell_length_a [3.1721]
_cell_length_b [3.8010]
_cell_length_c [13.2261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [HfCuB]
_chemical_formula_sum '[Hf4 Cu4 B4]'
_cell_volume [159.4703]
_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  0.7022  1
  Hf  Hf1  2  0.0000  0.0000  0.9409  1
  Cu  Cu2  2  0.0000  0.0000  0.3168  1
  Cu  Cu3  2  0.0000  0.0000  0.5059  1
  B  B4  2  0.0000  0.0000  0.1461  1
  B  B5  2  0.0000  0.5000  0.5848  1
]