data_[Hf4Ni4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5797]
_cell_length_b [3.6522]
_cell_length_c [13.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfNiAs2]
_chemical_formula_sum '[Hf4 Ni4 As8]'
_cell_volume [265.6805]
_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  0.0097  0.2500  0.1642  1.0
  Ni  Ni1  4  0.0261  0.2500  0.4022  1.0
  As  As2  4  0.1376  0.2500  0.6941  1.0
  As  As3  4  0.2211  0.2500  0.9631  1.0
]