# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.37343219
_cell_length_b   5.56715361
_cell_length_c   66.15842354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti18 Nb6'
_cell_volume   874.168555802
_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
  Ti  Ti1  1  0.745406  0.446974  0.334153  1
  Ti  Ti2  1  0.611887  0.946974  0.325036  1
  Ti  Ti3  1  1.114805  0.946974  0.290838  1
  Ti  Ti4  1  0.534764  0.946974  0.254770  1
  Ti  Ti5  1  0.524964  0.446974  0.235802  1
  Ti  Ti6  1  0.495537  0.446974  0.189413  1
  Ti  Ti7  1  0.753445  0.446974  0.499219  1
  Ti  Ti8  1  0.615772  -0.053026  0.488518  1
  Ti  Ti9  1  1.136417  -0.053026  0.452769  1
  Ti  Ti10  1  0.613438  -0.053026  0.416992  1
  Ti  Ti11  1  0.746549  0.446974  0.406073  1
  Ti  Ti12  1  1.224225  0.446974  0.370017  1
  Ti  Ti13  1  0.451022  0.446974  0.665658  1
  Ti  Ti14  1  0.551951  -0.053026  0.655610  1
  Ti  Ti15  1  1.055068  -0.053026  0.619459  1
  Ti  Ti16  1  0.589837  -0.053026  0.582639  1
  Ti  Ti17  1  0.744833  0.446974  0.571049  1
  Ti  Ti18  1  1.229530  0.446974  0.535074  1
  Nb  Nb19  1  0.794973  -0.053026  0.209465  1
  Nb  Nb20  1  0.604438  0.446974  0.287188  1
  Nb  Nb21  1  0.767998  -0.053026  0.370571  1
  Nb  Nb22  1  0.592606  0.446974  0.452704  1
  Nb  Nb23  1  0.778659  -0.053026  0.534911  1
  Nb  Nb24  1  0.572411  0.446974  0.618155  1
