data_[Hf16Bi4B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5933]
_cell_length_b [4.9261]
_cell_length_c [6.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8Bi2B]
_chemical_formula_sum '[Hf16 Bi4 B2]'
_cell_volume [470.0076]
_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  4  0.0082  0.0000  0.2441  1
  Hf  Hf1  4  0.0815  0.5000  0.7324  1
  Hf  Hf2  4  0.1303  0.5000  0.2622  1
  Hf  Hf3  4  0.2162  0.0000  0.1147  1
  Bi  Bi4  4  0.1757  0.0000  0.6009  1
  B  B5  2  0.0000  0.5000  0.0000  1
]