# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62630944
_cell_length_b   5.50155629
_cell_length_c   49.51328667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl3
_chemical_formula_sum   'Nb16 Al48'
_cell_volume   2077.40771142
_cell_formula_units_Z   16
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  Nb1  1  0.509795  0.498096  0.275878  1
  Nb  Nb2  1  1.009795  0.498096  0.331434  1
  Nb  Nb3  1  0.509795  -0.001904  0.331434  1
  Nb  Nb4  1  0.009795  0.998096  0.386990  1
  Nb  Nb5  1  0.509795  0.498096  0.386990  1
  Nb  Nb6  1  0.009795  0.498096  0.442547  1
  Nb  Nb7  1  0.509795  0.998096  0.442547  1
  Nb  Nb8  1  1.009795  0.998096  0.498103  1
  Nb  Nb9  1  0.509795  0.498096  0.498103  1
  Nb  Nb10  1  0.009795  0.498096  0.553659  1
  Nb  Nb11  1  0.509795  0.998096  0.553659  1
  Nb  Nb12  1  1.009795  0.998096  0.609216  1
  Nb  Nb13  1  0.509795  0.498096  0.609216  1
  Nb  Nb14  1  1.009795  0.498096  0.664772  1
  Nb  Nb15  1  0.509795  -0.001904  0.664772  1
  Nb  Nb16  1  1.009795  -0.001904  0.720328  1
  Al  Al17  1  0.509795  0.498096  0.330914  1
  Al  Al18  1  0.759793  0.248095  0.303656  1
  Al  Al19  1  0.759793  0.748097  0.303656  1
  Al  Al20  1  0.009795  0.498096  0.281166  1
  Al  Al21  1  0.259798  0.748097  0.303656  1
  Al  Al22  1  0.259798  0.248095  0.303656  1
  Al  Al23  1  0.509795  -0.001904  0.386926  1
  Al  Al24  1  0.759796  0.748096  0.359212  1
  Al  Al25  1  0.759796  0.248096  0.359212  1
  Al  Al26  1  1.009795  0.998096  0.331507  1
  Al  Al27  1  0.259795  0.248096  0.359212  1
  Al  Al28  1  0.259795  0.748096  0.359212  1
  Al  Al29  1  0.509795  0.498096  0.442555  1
  Al  Al30  1  0.759796  0.248096  0.414768  1
  Al  Al31  1  0.759796  0.748096  0.414768  1
  Al  Al32  1  1.009795  0.498096  0.386883  1
  Al  Al33  1  0.259795  0.748096  0.414768  1
  Al  Al34  1  0.259795  0.248096  0.414768  1
  Al  Al35  1  0.509795  -0.001904  0.498102  1
  Al  Al36  1  0.759796  0.748096  0.470325  1
  Al  Al37  1  0.759796  0.248096  0.470325  1
  Al  Al38  1  1.009795  -0.001904  0.442544  1
  Al  Al39  1  0.259795  0.248096  0.470325  1
  Al  Al40  1  0.259795  0.748096  0.470325  1
  Al  Al41  1  0.509795  0.498096  0.553662  1
  Al  Al42  1  0.759795  0.248096  0.525881  1
  Al  Al43  1  0.759795  0.748096  0.525881  1
  Al  Al44  1  0.009795  0.498096  0.498104  1
  Al  Al45  1  0.259796  0.748096  0.525881  1
  Al  Al46  1  0.259796  0.248096  0.525881  1
  Al  Al47  1  0.509795  -0.001904  0.609323  1
  Al  Al48  1  0.759795  0.748096  0.581438  1
  Al  Al49  1  0.759795  0.248096  0.581438  1
  Al  Al50  1  1.009795  -0.001904  0.553651  1
  Al  Al51  1  0.259796  0.248096  0.581438  1
  Al  Al52  1  0.259796  0.748096  0.581438  1
  Al  Al53  1  0.509795  0.498096  0.664699  1
  Al  Al54  1  0.759795  0.248096  0.636994  1
  Al  Al55  1  0.759795  0.748096  0.636994  1
  Al  Al56  1  0.009795  0.498096  0.609280  1
  Al  Al57  1  0.259796  0.748096  0.636994  1
  Al  Al58  1  0.259796  0.248096  0.636994  1
  Al  Al59  1  0.509795  0.998096  0.715040  1
  Al  Al60  1  0.759798  0.748095  0.692550  1
  Al  Al61  1  0.759798  0.248097  0.692550  1
  Al  Al62  1  0.009795  0.998096  0.665292  1
  Al  Al63  1  0.259793  0.248097  0.692550  1
  Al  Al64  1  0.259793  0.748095  0.692550  1
