# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87618172
_cell_length_b   3.87618254
_cell_length_c   54.37379705
_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   'Nb6 Al18'
_cell_volume   816.954768396
_cell_formula_units_Z   6
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  0.999896  0.999895  0.375579  1
  Nb  Nb2  1  0.499896  0.499895  0.304151  1
  Nb  Nb3  1  0.999896  0.999895  0.518435  1
  Nb  Nb4  1  0.499896  0.499895  0.447007  1
  Nb  Nb5  1  0.999896  0.999895  0.661291  1
  Nb  Nb6  1  0.499896  0.499895  0.589863  1
  Al  Al7  1  0.499896  0.499895  0.375516  1
  Al  Al8  1  0.499896  -0.000105  0.339865  1
  Al  Al9  1  -0.000104  0.499895  0.339865  1
  Al  Al10  1  -0.000104  -0.000105  0.302967  1
  Al  Al11  1  -0.000104  0.499895  0.411293  1
  Al  Al12  1  0.499896  -0.000105  0.411293  1
  Al  Al13  1  0.499896  0.499895  0.518435  1
  Al  Al14  1  0.499896  -0.000105  0.482721  1
  Al  Al15  1  -0.000104  0.499895  0.482721  1
  Al  Al16  1  0.999896  -0.000105  0.447006  1
  Al  Al17  1  -0.000104  0.499895  0.554149  1
  Al  Al18  1  0.499896  -0.000105  0.554149  1
  Al  Al19  1  0.499896  0.499895  0.661077  1
  Al  Al20  1  0.499896  -0.000105  0.625577  1
  Al  Al21  1  -0.000104  0.499895  0.625577  1
  Al  Al22  1  0.999896  -0.000105  0.589864  1
  Al  Al23  1  -0.000104  0.499895  0.697005  1
  Al  Al24  1  0.499896  -0.000105  0.697005  1
