data_[Nb12In1Ga3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.2401]
_cell_length_b [5.2491]
_cell_length_c [10.4290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nb12InGa3]
_chemical_formula_sum '[Nb12 In1 Ga3]'
_cell_volume [286.8558]
_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
[
  Nb  Nb0  4  0.0000  0.2533  0.2430  1
  Nb  Nb1  2  0.2448  0.5000  0.0000  1
  Nb  Nb2  2  0.2570  0.5000  0.5000  1
  Nb  Nb3  2  0.5000  0.0000  0.1241  1
  Nb  Nb4  2  0.5000  0.0000  0.3703  1
  In  In5  1  0.0000  0.0000  0.5000  1
  Ga  Ga6  2  0.5000  0.5000  0.2505  1
  Ga  Ga7  1  0.0000  0.0000  0.0000  1
]