data_[Ti8Ni6]
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 [P6_3/m]
_cell_length_a [7.1762]
_cell_length_b [7.1762]
_cell_length_c [4.3701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ti4Ni3]
_chemical_formula_sum '[Ti8 Ni6]'
_cell_volume [194.8985]
_cell_formula_units_Z [2]
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  6  0.0962  0.6573  0.2500  1
  Ti  Ti1  2  0.3333  0.6667  0.7500  1
  Ni  Ni2  6  0.0427  0.8170  0.7500  1
]