data_[Ti8Al4Ga8]
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 [Cmc2_1]
_cell_length_a [3.9948]
_cell_length_b [14.6543]
_cell_length_c [5.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti2AlGa2]
_chemical_formula_sum '[Ti8 Al4 Ga8]'
_cell_volume [322.8689]
_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  4  0.0000  0.2132  0.3110  1.0
  Ti  Ti1  4  0.0000  0.4161  0.5745  1.0
  Al  Al2  4  0.0000  0.3863  0.0672  1.0
  Ga  Ga3  4  0.0000  0.0162  0.3491  1.0
  Ga  Ga4  4  0.0000  0.1754  0.8326  1.0
]