data_[Ti8Al4Ga6]
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/m]
_cell_length_a [9.2248]
_cell_length_b [3.7758]
_cell_length_c [8.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4Al2Ga3]
_chemical_formula_sum '[Ti8 Al4 Ga6]'
_cell_volume [288.5830]
_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  0.0103  0.0000  0.6687  1
  Ti  Ti1  4  0.1789  0.5000  0.8867  1
  Al  Al2  4  0.1529  0.5000  0.2182  1
  Ga  Ga3  4  0.1721  0.5000  0.5573  1
  Ga  Ga4  2  0.0000  0.0000  0.0000  1
]