data_[Ti9Ni9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [7.2506]
_cell_length_b [7.2506]
_cell_length_c [5.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti9 Ni9]'
_cell_volume [245.4164]
_cell_formula_units_Z [9]
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
[
  Ti  Ti0  3  0.0148  0.3453  0.3602  1.0
  Ti  Ti1  3  0.3351  0.3278  0.6607  1.0
  Ti  Ti2  2  0.0000  0.0000  0.9737  1.0
  Ti  Ti3  1  0.3333  0.6667  0.0688  1.0
  Ni  Ni4  3  0.0234  0.3541  0.8814  1.0
  Ni  Ni5  3  0.3341  0.3076  0.1541  1.0
  Ni  Ni6  2  0.0000  0.0000  0.4379  1.0
  Ni  Ni7  1  0.3333  0.6667  0.6142  1.0
]