data_[Hf4As8]
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 [I4/mcm]
_cell_length_a [5.9175]
_cell_length_b [5.9175]
_cell_length_c [6.6843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [HfAs2]
_chemical_formula_sum '[Hf4 As8]'
_cell_volume [234.0631]
_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  0.0000  0.0000  0.2500  1
  As  As1  8  0.1450  0.3550  0.5000  1
]