# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34548650
_cell_length_b   7.10426985
_cell_length_c   50.01748229
_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   3676.141289
_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  0.243787  0.393029  0.347518  1
  Ti  Ti2  1  0.271401  1.036164  0.346268  1
  Ti  Ti3  1  0.115035  0.472232  0.389974  1
  Ti  Ti4  1  0.131950  0.733942  0.307920  1
  Ti  Ti5  1  0.481823  0.229046  0.325114  1
  Ti  Ti6  1  0.292628  0.279493  0.299769  1
  Ti  Ti7  1  0.713553  0.396849  0.351965  1
  Ti  Ti8  1  0.805221  0.732578  0.347790  1
  Ti  Ti9  1  0.672547  0.374203  0.301671  1
  Ti  Ti10  1  0.680803  1.056661  0.341646  1
  Ti  Ti11  1  0.855272  0.690912  0.305314  1
  Ti  Ti12  1  0.072155  0.678017  0.349511  1
  Ti  Ti13  1  0.239011  0.797678  0.387668  1
  Ti  Ti14  1  0.217401  0.552553  0.429681  1
  Ti  Ti15  1  0.261558  0.903253  0.442687  1
  Ti  Ti16  1  0.254369  0.157948  0.397170  1
  Ti  Ti17  1  0.444615  0.908079  0.412519  1
  Ti  Ti18  1  0.489092  1.096774  0.371917  1
  Ti  Ti19  1  0.684877  0.951135  0.437562  1
  Ti  Ti20  1  0.726798  0.235160  0.400027  1
  Ti  Ti21  1  0.675891  0.877805  0.389086  1
  Ti  Ti22  1  0.726538  0.587584  0.424509  1
  Ti  Ti23  1  0.869090  0.546225  0.385129  1
  Ti  Ti24  1  0.953263  0.357497  0.428218  1
  Ti  Ti25  1  0.165578  0.249561  0.451763  1
  Ti  Ti26  1  0.160562  1.078760  0.495721  1
  Ti  Ti27  1  0.281853  0.416181  0.515427  1
  Ti  Ti28  1  0.286802  0.628599  0.478142  1
  Ti  Ti29  1  0.515584  0.538416  0.498298  1
  Ti  Ti30  1  0.496517  0.725106  0.452521  1
  Ti  Ti31  1  0.711292  0.356062  0.511336  1
  Ti  Ti32  1  0.702029  0.663375  0.475973  1
  Ti  Ti33  1  0.764481  0.305097  0.456487  1
  Ti  Ti34  1  0.747906  1.009050  0.492940  1
  Ti  Ti35  1  0.946529  0.156917  0.477152  1
  Ti  Ti36  1  0.920610  0.942583  0.523068  1
  Ti  Ti37  1  0.149238  0.920299  0.538582  1
  Ti  Ti38  1  0.129272  0.705698  0.571957  1
  Ti  Ti39  1  0.271993  1.027084  0.591463  1
  Ti  Ti40  1  0.282999  0.241102  0.554985  1
  Ti  Ti41  1  0.516417  0.170143  0.584203  1
  Ti  Ti42  1  0.518660  0.334646  0.540225  1
  Ti  Ti43  1  0.677981  0.926572  0.596703  1
  Ti  Ti44  1  0.704044  1.071094  0.547609  1
  Ti  Ti45  1  0.721009  0.707974  0.529682  1
  Ti  Ti46  1  0.707177  0.430907  0.570374  1
  Ti  Ti47  1  0.857278  0.752023  0.568337  1
  Ti  Ti48  1  -0.006126  0.565347  0.608171  1
  Ti  Ti49  1  0.209471  0.396474  0.597777  1
  Ti  Ti50  1  0.248690  0.151082  0.637876  1
  Ti  Ti51  1  0.126002  0.459328  0.648342  1
  Ti  Ti52  1  0.216838  0.752386  0.622396  1
  Ti  Ti53  1  0.326796  0.884178  0.667751  1
  Ti  Ti54  1  0.464671  0.993937  0.628448  1
  Ti  Ti55  1  0.749115  0.212334  0.676065  1
  Ti  Ti56  1  0.760196  0.622887  0.613233  1
  Ti  Ti57  1  0.699700  0.228147  0.621408  1
  Ti  Ti58  1  0.652171  0.897746  0.652092  1
  Ti  Ti59  1  0.850105  0.464301  0.651060  1
  Ti  Ti60  1  0.010154  0.343266  0.686842  1
  Nb  Nb61  1  -0.027475  0.165178  0.352335  1
  Nb  Nb62  1  -0.024603  0.220134  0.310326  1
  Nb  Nb63  1  0.467433  0.757093  0.314637  1
  Nb  Nb64  1  0.470188  0.640133  0.355114  1
  Nb  Nb65  1  -0.031165  0.850724  0.431486  1
  Nb  Nb66  1  -0.021133  1.012284  0.392987  1
  Nb  Nb67  1  0.479569  0.482449  0.394662  1
  Nb  Nb68  1  0.472282  0.329248  0.434452  1
  Nb  Nb69  1  -0.005144  0.519151  0.508818  1
  Nb  Nb70  1  -0.012030  0.686369  0.470178  1
  Nb  Nb71  1  0.481037  0.157628  0.472413  1
  Nb  Nb72  1  0.446407  0.969537  0.507978  1
  Nb  Nb73  1  0.946914  0.162610  0.583193  1
  Nb  Nb74  1  -0.031649  0.344648  0.546320  1
  Nb  Nb75  1  0.452164  0.800039  0.546268  1
  Nb  Nb76  1  0.452673  0.636677  0.584292  1
  Nb  Nb77  1  -0.020531  0.892674  0.662656  1
  Nb  Nb78  1  -0.030034  1.021795  0.623038  1
  Nb  Nb79  1  0.475836  0.499029  0.625180  1
  Nb  Nb80  1  0.464849  0.423782  0.666851  1
