data_[Ti2Nb12Ga2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4004]
_cell_length_b [9.1453]
_cell_length_c [9.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiNb6Ga]
_chemical_formula_sum '[Ti2 Nb12 Ga2]'
_cell_volume [285.1593]
_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  2  0.0000  0.0000  0.8766  1
  Nb  Nb1  4  0.0000  0.2479  0.1256  1
  Nb  Nb2  4  0.5000  0.2498  0.3744  1
  Nb  Nb3  2  0.0000  0.0000  0.3744  1
  Nb  Nb4  2  0.5000  0.0000  0.1221  1
  Ga  Ga5  2  0.5000  0.0000  0.6273  1
]