data_[Hf3Ni4As4]
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 [Pm]
_cell_length_a [6.4012]
_cell_length_b [3.8070]
_cell_length_c [7.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hf3(NiAs)4]
_chemical_formula_sum '[Hf3 Ni4 As4]'
_cell_volume [176.6057]
_cell_formula_units_Z [1]
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  1  0.4675  0.5000  0.3163  1
  Hf  Hf1  1  0.5235  0.0000  0.6934  1
  Hf  Hf2  1  0.9765  0.5000  0.1829  1
  Ni  Ni3  1  0.1488  0.0000  0.4432  1
  Ni  Ni4  1  0.3804  0.5000  0.9417  1
  Ni  Ni5  1  0.6350  0.0000  0.0631  1
  Ni  Ni6  1  0.8554  0.5000  0.5601  1
  As  As7  1  0.2260  0.5000  0.6344  1
  As  As8  1  0.2541  0.0000  0.1048  1
  As  As9  1  0.7650  0.0000  0.3805  1
  As  As10  1  0.7659  0.5000  0.8770  1
]