data_[Ti6Ni26]
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 [Amm2]
_cell_length_a [7.2617]
_cell_length_b [7.0355]
_cell_length_c [7.2978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti3Ni13]
_chemical_formula_sum '[Ti6 Ni26]'
_cell_volume [372.8425]
_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  4  0.2680  0.0000  0.9867  1.0
  Ti  Ti1  2  0.0000  0.0000  0.2852  1.0
  Ni  Ni2  8  0.2528  0.2464  0.2458  1.0
  Ni  Ni3  4  0.0000  0.2352  0.0120  1.0
  Ni  Ni4  4  0.2457  0.0000  0.5018  1.0
  Ni  Ni5  4  0.5000  0.2399  0.4956  1.0
  Ni  Ni6  2  0.0000  0.0000  0.7481  1.0
  Ni  Ni7  2  0.5000  0.0000  0.2485  1.0
  Ni  Ni8  2  0.5000  0.0000  0.7428  1.0
]