data_[Ti6Si8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3155]
_cell_length_b [3.8682]
_cell_length_c [7.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(Si2Ni)2]
_chemical_formula_sum '[Ti6 Si8 Ni4]'
_cell_volume [247.7797]
_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  0.1329  0.5000  0.6901  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Si  Si2  4  0.0868  0.0000  0.4105  1.0
  Si  Si3  4  0.2177  0.5000  0.0658  1.0
  Ni  Ni4  4  0.1664  0.5000  0.3318  1.0
]