data_[Ti12Al4Ga8]
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 [C2/c]
_cell_length_a [13.9625]
_cell_length_b [5.4008]
_cell_length_c [5.2328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3AlGa2]
_chemical_formula_sum '[Ti12 Al4 Ga8]'
_cell_volume [385.5965]
_cell_formula_units_Z [4]
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  8  0.1678  0.1242  0.0776  1
  Ti  Ti1  4  0.0000  0.3736  0.7500  1
  Al  Al2  4  0.0000  0.1220  0.2500  1
  Ga  Ga3  8  0.1647  0.3764  0.5500  1
]