data_[Hf8Ni4As12]
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 [10.0319]
_cell_length_b [3.7091]
_cell_length_c [11.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf2NiAs3]
_chemical_formula_sum '[Hf8 Ni4 As12]'
_cell_volume [445.2448]
_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  0.0441  0.2500  0.2523  1
  Hf  Hf1  4  0.2126  0.7500  0.9859  1
  Ni  Ni2  4  0.2261  0.2500  0.7643  1
  As  As3  4  0.0414  0.2500  0.8986  1
  As  As4  4  0.1053  0.7500  0.4044  1
  As  As5  4  0.2036  0.7500  0.6480  1
]