data_[Ti1Nb3Ga2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2071]
_cell_length_b [3.2071]
_cell_length_c [13.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiNb3(GaB)2]
_chemical_formula_sum '[Ti1 Nb3 Ga2 B2]'
_cell_volume [121.9136]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.0905  1
  Nb  Nb1  1  0.0000  0.0000  0.5917  1
  Nb  Nb2  1  0.0000  0.0000  0.9109  1
  Nb  Nb3  1  0.3333  0.6667  0.4067  1
  Ga  Ga4  1  0.0000  0.0000  0.2462  1
  Ga  Ga5  1  0.3333  0.6667  0.7519  1
  B  B6  1  0.6667  0.3333  0.0028  1
  B  B7  1  0.6667  0.3333  0.4992  1
]