data_[Ti8Ni8]
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 [Pnma]
_cell_length_a [10.8062]
_cell_length_b [4.0388]
_cell_length_c [5.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti8 Ni8]'
_cell_volume [219.5632]
_cell_formula_units_Z [8]
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  4  0.0415  0.2500  0.2469  1.0
  Ti  Ti1  4  0.2072  0.7500  0.5266  1.0
  Ni  Ni2  4  0.1009  0.2500  0.7400  1.0
  Ni  Ni3  4  0.1523  0.7500  0.0338  1.0
]