data_[Nb6Al2Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.5743]
_cell_length_b [5.3781]
_cell_length_c [5.2402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Nb3AlGa4]
_chemical_formula_sum '[Nb6 Al2 Ga8]'
_cell_volume [269.8265]
_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
[
  Nb  Nb0  4  0.2391  0.6311  0.1279  1
  Nb  Nb1  2  0.0000  0.8879  0.6262  1
  Al  Al2  2  0.0000  0.3999  0.8745  1
  Ga  Ga3  4  0.2206  0.1380  0.1226  1
  Ga  Ga4  2  0.0000  0.4013  0.3892  1
  Ga  Ga5  2  0.0000  0.8749  0.1242  1
]