data_[Ti36Ga18Ni3]
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 [9.4465]
_cell_length_b [9.4465]
_cell_length_c [11.8095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12Ga6Ni]
_chemical_formula_sum '[Ti36 Ga18 Ni3]'
_cell_volume [912.6416]
_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  0.0516  0.8657  0.8057  1
  Ti  Ti1  18  0.0699  0.2194  0.4114  1
  Ga  Ga2  18  0.0374  0.5905  0.7109  1
  Ni  Ni3  3  0.0000  0.0000  0.0000  1
]