data_[Hf96Be40B24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.3802]
_cell_length_b [14.3802]
_cell_length_c [14.3802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Hf12Be5B3]
_chemical_formula_sum '[Hf96 Be40 B24]'
_cell_volume [2973.6863]
_cell_formula_units_Z [8]
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  96  0.0205  0.4284  0.1498  1
  Be  Be1  24  0.0000  0.2500  0.3750  1
  Be  Be2  16  0.0000  0.0000  0.0000  1
  B  B3  24  0.0000  0.2500  0.1250  1
]