data_[Hf12Cu4Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7796]
_cell_length_b [3.7068]
_cell_length_c [7.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3CuBi]
_chemical_formula_sum '[Hf12 Cu4 Bi4]'
_cell_volume [426.6839]
_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  4  0.0409  0.0000  0.2419  1.0
  Hf  Hf1  4  0.0991  0.5000  0.5517  1.0
  Hf  Hf2  4  0.2471  0.5000  0.2085  1.0
  Cu  Cu3  4  0.2082  0.0000  0.4334  1.0
  Bi  Bi4  4  0.1068  0.5000  0.9385  1.0
]