data_[Hf24As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.9402]
_cell_length_b [10.9402]
_cell_length_c [5.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Hf3As]
_chemical_formula_sum '[Hf24 As8]'
_cell_volume [647.6558]
_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  8  0.0264  0.3599  0.5264  1.0
  Hf  Hf1  8  0.0836  0.8928  0.7218  1.0
  Hf  Hf2  8  0.1819  0.7846  0.2472  1.0
  As  As3  8  0.0387  0.2936  0.0297  1.0
]