# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53360557
_cell_length_b   5.53637739
_cell_length_c   65.78965063
_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   'Ti21 Nb7'
_cell_volume   1287.06753813
_cell_formula_units_Z   7
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  0.410738  0.865773  0.201887  1
  Ti  Ti2  1  0.413465  0.304319  0.201200  1
  Ti  Ti3  1  0.914564  0.083409  0.178021  1
  Ti  Ti4  1  0.422024  0.593440  0.240563  1
  Ti  Ti5  1  0.943565  0.584887  0.269563  1
  Ti  Ti6  1  0.911660  0.591772  0.215083  1
  Ti  Ti7  1  0.995329  0.284933  0.300841  1
  Ti  Ti8  1  0.519848  0.992587  0.309315  1
  Ti  Ti9  1  0.464084  0.614096  0.293329  1
  Ti  Ti10  1  0.523423  0.103306  0.369098  1
  Ti  Ti11  1  1.021006  0.824372  0.379223  1
  Ti  Ti12  1  1.027080  0.048740  0.339199  1
  Ti  Ti13  1  1.017827  0.507292  0.408846  1
  Ti  Ti14  1  0.517487  0.507302  0.436774  1
  Ti  Ti15  1  0.518577  0.479694  0.385828  1
  Ti  Ti16  1  0.513071  0.240551  0.477585  1
  Ti  Ti17  1  0.513239  0.764082  0.477460  1
  Ti  Ti18  1  1.015643  0.500573  0.462545  1
  Ti  Ti19  1  0.513133  1.000015  0.527609  1
  Ti  Ti20  1  1.018247  0.998030  0.553513  1
  Ti  Ti21  1  1.016298  1.000001  0.497383  1
  Nb  Nb22  1  0.388503  0.586628  0.166102  1
  Nb  Nb23  1  0.555925  0.101949  0.240548  1
  Nb  Nb24  1  1.053149  0.072490  0.262428  1
  Nb  Nb25  1  1.022829  0.549868  0.339969  1
  Nb  Nb26  1  1.019848  1.017862  0.417766  1
  Nb  Nb27  1  0.519873  1.000476  0.439602  1
  Nb  Nb28  1  0.535679  0.499857  0.517403  1
