data_[Ti4Al11Ni1]
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 [P4mm]
_cell_length_a [3.9007]
_cell_length_b [3.9007]
_cell_length_c [16.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ti4Al11Ni]
_chemical_formula_sum '[Ti4 Al11 Ni1]'
_cell_volume [248.7985]
_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  1  0.0000  0.0000  0.1203  1.0
  Ti  Ti1  1  0.0000  0.0000  0.8871  1.0
  Ti  Ti2  1  0.5000  0.5000  0.3806  1.0
  Ti  Ti3  1  0.5000  0.5000  0.6187  1.0
  Al  Al4  2  0.0000  0.5000  0.0090  1.0
  Al  Al5  2  0.0000  0.5000  0.2400  1.0
  Al  Al6  2  0.0000  0.5000  0.4985  1.0
  Al  Al7  2  0.0000  0.5000  0.7527  1.0
  Al  Al8  1  0.0000  0.0000  0.3667  1.0
  Al  Al9  1  0.0000  0.0000  0.6252  1.0
  Al  Al10  1  0.5000  0.5000  0.8787  1.0
  Ni  Ni11  1  0.5000  0.5000  0.1222  1.0
]