data_[Ti6Si6Ni6]
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 [P2_1/m]
_cell_length_a [6.1635]
_cell_length_b [3.6983]
_cell_length_c [10.5316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiSiNi]
_chemical_formula_sum '[Ti6 Si6 Ni6]'
_cell_volume [240.0609]
_cell_formula_units_Z [6]
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  0.0146  0.2500  0.2945  1.0
  Ti  Ti1  2  0.3439  0.7500  0.9229  1.0
  Ti  Ti2  2  0.4774  0.7500  0.6230  1.0
  Si  Si3  2  0.2355  0.2500  0.0880  1.0
  Si  Si4  2  0.2359  0.7500  0.4185  1.0
  Si  Si5  2  0.2729  0.2500  0.7512  1.0
  Ni  Ni6  2  0.0062  0.2500  0.9103  1.0
  Ni  Ni7  2  0.1431  0.2500  0.5401  1.0
  Ni  Ni8  2  0.3571  0.7500  0.2049  1.0
]