data_[Hf3Ti6Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0132]
_cell_length_b [3.0132]
_cell_length_c [26.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfTi2Ni]
_chemical_formula_sum '[Hf3 Ti6 Ni3]'
_cell_volume [205.6421]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5003  1
  Ti  Ti1  3  0.0000  0.0000  0.7395  1
  Ti  Ti2  3  0.0000  0.0000  0.9271  1
  Ni  Ni3  3  0.0000  0.0000  0.3330  1
]