data_[Hf1Ta2Ni9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7034]
_cell_length_b [3.7034]
_cell_length_c [11.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfTa2Ni9]
_chemical_formula_sum '[Hf1 Ta2 Ni9]'
_cell_volume [152.0673]
_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  0.0000  0.0000  0.0000  1
  Ta  Ta1  2  0.0000  0.0000  0.3344  1
  Ni  Ni2  4  0.0000  0.5000  0.1720  1
  Ni  Ni3  2  0.0000  0.5000  0.5000  1
  Ni  Ni4  2  0.5000  0.5000  0.3366  1
  Ni  Ni5  1  0.5000  0.5000  0.0000  1
]