# generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88270635
_cell_length_b   7.70135416
_cell_length_c   50.47707123
_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   'Nb12 Al36'
_cell_volume   1509.37026546
_cell_formula_units_Z   12
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  -0.000944  0.504828  0.287498  1
  Nb  Nb2  1  0.499056  0.004828  0.325959  1
  Nb  Nb3  1  -0.000944  0.504828  0.364421  1
  Nb  Nb4  1  0.499056  0.004828  0.402883  1
  Nb  Nb5  1  -0.000944  0.504828  0.441344  1
  Nb  Nb6  1  0.499056  0.004828  0.479806  1
  Nb  Nb7  1  0.999056  0.504828  0.518268  1
  Nb  Nb8  1  0.499056  0.004828  0.556730  1
  Nb  Nb9  1  0.999056  0.504828  0.595191  1
  Nb  Nb10  1  0.499056  0.004828  0.633653  1
  Nb  Nb11  1  0.999056  0.504828  0.672115  1
  Nb  Nb12  1  0.499056  0.004828  0.710576  1
  Al  Al13  1  0.499056  0.504828  0.325736  1
  Al  Al14  1  0.999056  0.254810  0.325959  1
  Al  Al15  1  0.499056  0.254847  0.287497  1
  Al  Al16  1  0.999056  0.004828  0.288954  1
  Al  Al17  1  0.499056  0.754808  0.287497  1
  Al  Al18  1  0.999056  0.754846  0.325959  1
  Al  Al19  1  0.499056  0.504828  0.402880  1
  Al  Al20  1  0.999056  0.254811  0.402882  1
  Al  Al21  1  0.499056  0.254841  0.364421  1
  Al  Al22  1  0.999056  0.004828  0.364336  1
  Al  Al23  1  0.499056  0.754815  0.364421  1
  Al  Al24  1  0.999056  0.754845  0.402882  1
  Al  Al25  1  0.499056  0.504828  0.479806  1
  Al  Al26  1  0.999056  0.254813  0.479806  1
  Al  Al27  1  0.499056  0.254847  0.441344  1
  Al  Al28  1  0.999056  0.004828  0.441344  1
  Al  Al29  1  0.499056  0.754809  0.441344  1
  Al  Al30  1  0.999056  0.754843  0.479806  1
  Al  Al31  1  0.499056  0.504828  0.556730  1
  Al  Al32  1  -0.000944  0.254809  0.556729  1
  Al  Al33  1  0.499056  0.254843  0.518267  1
  Al  Al34  1  -0.000944  0.004828  0.518268  1
  Al  Al35  1  0.499056  0.754813  0.518267  1
  Al  Al36  1  -0.000944  0.754847  0.556729  1
  Al  Al37  1  0.499056  0.504828  0.633738  1
  Al  Al38  1  -0.000944  0.254815  0.633653  1
  Al  Al39  1  0.499056  0.254845  0.595192  1
  Al  Al40  1  -0.000944  0.004828  0.595194  1
  Al  Al41  1  0.499056  0.754811  0.595192  1
  Al  Al42  1  -0.000944  0.754841  0.633653  1
  Al  Al43  1  0.499056  0.504828  0.709119  1
  Al  Al44  1  -0.000944  0.254808  0.710577  1
  Al  Al45  1  0.499056  0.254846  0.672114  1
  Al  Al46  1  -0.000944  0.004828  0.672338  1
  Al  Al47  1  0.499056  0.754810  0.672114  1
  Al  Al48  1  -0.000944  0.754847  0.710577  1
