data_[Ti18Al36Ga3]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.3017]
_cell_length_b [12.3017]
_cell_length_c [7.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti6Al12Ga]
_chemical_formula_sum '[Ti18 Al36 Ga3]'
_cell_volume [1046.1419]
_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  0.0830  0.5415  0.2059  1
  Al  Al1  18  0.0000  0.3870  0.5000  1
  Al  Al2  18  0.0772  0.1545  0.2365  1
  Ga  Ga3  3  0.0000  0.0000  0.0000  1
]