data_[Hf12Be4Sb8]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4166]
_cell_length_b [3.8937]
_cell_length_c [10.7082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf3BeSb2]
_chemical_formula_sum '[Hf12 Be4 Sb8]'
_cell_volume [476.0054]
_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  0.0505  0.2500  0.3879  1
  Hf  Hf1  4  0.1208  0.7500  0.9496  1
  Hf  Hf2  4  0.2379  0.2500  0.7351  1
  Be  Be3  4  0.1201  0.2500  0.1334  1
  Sb  Sb4  4  0.0054  0.7500  0.1960  1
  Sb  Sb5  4  0.1939  0.7500  0.5180  1
]