data_[Ti4Al5Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8113]
_cell_length_b [2.9823]
_cell_length_c [8.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4Al5Ni2]
_chemical_formula_sum '[Ti4 Al5 Ni2]'
_cell_volume [170.6597]
_cell_formula_units_Z [1]
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  2  0.1870  0.5000  0.8604  1.0
  Ti  Ti1  2  0.2258  0.5000  0.4353  1.0
  Al  Al2  2  0.1617  0.0000  0.1443  1.0
  Al  Al3  2  0.4562  0.0000  0.6728  1.0
  Al  Al4  1  0.5000  0.0000  0.0000  1.0
  Ni  Ni5  2  0.0758  0.0000  0.6357  1.0
]