data_[Ti36Ga3Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0626]
_cell_length_b [12.0626]
_cell_length_c [6.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12GaNi6]
_chemical_formula_sum '[Ti36 Ga3 Ni18]'
_cell_volume [836.5931]
_cell_formula_units_Z [3]
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  18  0.0132  0.1465  0.3382  1.0
  Ti  Ti1  18  0.0599  0.5078  0.6698  1.0
  Ga  Ga2  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni3  18  0.0288  0.7470  0.3314  1.0
]