data_[Hf12As12]
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 [Cmcm]
_cell_length_a [3.5929]
_cell_length_b [9.8088]
_cell_length_c [13.3024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfAs]
_chemical_formula_sum '[Hf12 As12]'
_cell_volume [468.8071]
_cell_formula_units_Z [12]
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  0.0000  0.0772  0.6053  1.0
  Hf  Hf1  4  0.0000  0.3723  0.7500  1.0
  As  As2  8  0.0000  0.3629  0.5516  1.0
  As  As3  4  0.0000  0.3372  0.2500  1.0
]