# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.35574183
_cell_length_b   22.64611199
_cell_length_c   59.32615044
_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   'Ti60 Nb20'
_cell_volume   3164.9548121
_cell_formula_units_Z   20
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  0.623156  0.803473  0.281756  1
  Ti  Ti2  1  0.410939  0.337773  0.255498  1
  Ti  Ti3  1  1.050890  0.864920  0.244136  1
  Ti  Ti4  1  0.953276  0.307640  0.295254  1
  Ti  Ti5  1  0.539336  -0.018683  0.237448  1
  Ti  Ti6  1  0.391184  0.419169  0.286170  1
  Ti  Ti7  1  1.058404  0.066892  0.265225  1
  Ti  Ti8  1  0.835191  0.528452  0.297342  1
  Ti  Ti9  1  0.564819  0.077529  0.307572  1
  Ti  Ti10  1  0.646596  0.601620  0.258988  1
  Ti  Ti11  1  0.850058  0.315139  0.215526  1
  Ti  Ti12  1  1.155726  0.706884  0.268579  1
  Ti  Ti13  1  0.649098  0.741833  0.370743  1
  Ti  Ti14  1  0.437523  0.270555  0.335346  1
  Ti  Ti15  1  0.790393  0.801925  0.328388  1
  Ti  Ti16  1  0.837011  0.270577  0.378487  1
  Ti  Ti17  1  0.264130  0.903907  0.336746  1
  Ti  Ti18  1  0.286794  0.374409  0.381229  1
  Ti  Ti19  1  0.794904  0.005331  0.348294  1
  Ti  Ti20  1  0.799501  0.475582  0.392701  1
  Ti  Ti21  1  0.670352  0.007762  0.396264  1
  Ti  Ti22  1  0.640963  0.538863  0.351145  1
  Ti  Ti23  1  1.007989  0.187611  0.308619  1
  Ti  Ti24  1  1.163333  0.641623  0.361100  1
  Ti  Ti25  1  0.656576  0.680201  0.462573  1
  Ti  Ti26  1  0.671332  0.208782  0.418115  1
  Ti  Ti27  1  0.799159  0.741424  0.419576  1
  Ti  Ti28  1  0.822772  0.210782  0.465692  1
  Ti  Ti29  1  0.280828  0.842786  0.429542  1
  Ti  Ti30  1  0.298679  0.313059  0.475126  1
  Ti  Ti31  1  0.805256  -0.055438  0.439075  1
  Ti  Ti32  1  0.820924  0.415985  0.483503  1
  Ti  Ti33  1  0.666649  -0.054494  0.487518  1
  Ti  Ti34  1  0.657789  0.478101  0.441926  1
  Ti  Ti35  1  1.200849  0.109585  0.405139  1
  Ti  Ti36  1  1.177026  0.578940  0.452745  1
  Ti  Ti37  1  0.700496  0.614877  0.554071  1
  Ti  Ti38  1  0.672128  0.147756  0.507865  1
  Ti  Ti39  1  0.807202  0.681066  0.512048  1
  Ti  Ti40  1  0.847004  0.155583  0.557466  1
  Ti  Ti41  1  0.277746  0.781690  0.522712  1
  Ti  Ti42  1  0.404166  0.261214  0.570085  1
  Ti  Ti43  1  0.812050  0.884571  0.529208  1
  Ti  Ti44  1  0.999061  0.363996  0.568850  1
  Ti  Ti45  1  0.602255  0.886320  0.574989  1
  Ti  Ti46  1  0.630247  0.415747  0.530019  1
  Ti  Ti47  1  1.192073  0.045908  0.498078  1
  Ti  Ti48  1  1.195397  0.510623  0.545545  1
  Ti  Ti49  1  0.449927  0.548200  0.639777  1
  Ti  Ti50  1  0.670095  0.084227  0.598437  1
  Ti  Ti51  1  0.914267  0.626518  0.604333  1
  Ti  Ti52  1  1.128905  0.095670  0.642556  1
  Ti  Ti53  1  0.463712  0.734804  0.620142  1
  Ti  Ti54  1  0.633542  0.192390  0.668103  1
  Ti  Ti55  1  1.030828  0.838371  0.614342  1
  Ti  Ti56  1  1.084930  0.313584  0.655607  1
  Ti  Ti57  1  0.512435  0.815534  0.656468  1
  Ti  Ti58  1  0.485515  0.352025  0.612071  1
  Ti  Ti59  1  1.168419  -0.021446  0.592874  1
  Ti  Ti60  1  0.968752  0.429281  0.643540  1
  Nb  Nb61  1  0.723459  0.201432  0.258827  1
  Nb  Nb62  1  0.651988  0.736305  0.223097  1
  Nb  Nb63  1  0.806108  -0.059880  0.291131  1
  Nb  Nb64  1  0.840048  0.465252  0.239812  1
  Nb  Nb65  1  0.657525  0.141921  0.359174  1
  Nb  Nb66  1  0.621969  0.666989  0.314529  1
  Nb  Nb67  1  0.823321  0.874098  0.383526  1
  Nb  Nb68  1  0.789226  0.406664  0.335646  1
  Nb  Nb69  1  0.643893  0.077321  0.451964  1
  Nb  Nb70  1  0.629966  0.609133  0.406661  1
  Nb  Nb71  1  0.832053  0.811706  0.475503  1
  Nb  Nb72  1  0.858122  0.345158  0.429211  1
  Nb  Nb73  1  0.646472  0.017747  0.544354  1
  Nb  Nb74  1  0.623910  0.548964  0.498632  1
  Nb  Nb75  1  0.837686  0.749976  0.568956  1
  Nb  Nb76  1  0.840778  0.280996  0.520763  1
  Nb  Nb77  1  0.703570  -0.044463  0.639346  1
  Nb  Nb78  1  0.706437  0.483958  0.591968  1
  Nb  Nb79  1  0.904109  0.675088  0.662273  1
  Nb  Nb80  1  0.877404  0.219291  0.614461  1
