data_[Ti8Al2Ga6]
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 [Pmna]
_cell_length_a [7.9309]
_cell_length_b [5.7050]
_cell_length_c [5.6978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Ti4AlGa3]
_chemical_formula_sum '[Ti8 Al2 Ga6]'
_cell_volume [257.8015]
_cell_formula_units_Z [2]
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  0.2500  0.2441  0.7500  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Ti  Ti2  2  0.0000  0.5000  0.0000  1
  Al  Al3  2  0.0000  0.5000  0.5000  1
  Ga  Ga4  4  0.2500  0.2556  0.2500  1
  Ga  Ga5  2  0.0000  0.0000  0.5000  1
]