# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.27972549
_cell_length_b   14.64379716
_cell_length_c   51.48935261
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti144 Nb48'
_cell_volume   7823.37833258
_cell_formula_units_Z   48
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  0.961818  0.329802  0.254218  1
  Ti  Ti2  1  0.601159  0.443727  0.282839  1
  Ti  Ti3  1  0.174278  0.661658  0.315711  1
  Ti  Ti4  1  0.700904  0.935900  0.254218  1
  Ti  Ti5  1  0.726880  0.638321  0.312915  1
  Ti  Ti6  1  0.090797  0.946676  0.295862  1
  Ti  Ti7  1  0.784260  0.360307  0.271849  1
  Ti  Ti8  1  0.461586  0.375442  0.239779  1
  Ti  Ti9  1  0.833865  0.534125  0.292544  1
  Ti  Ti10  1  0.322736  0.961203  0.264125  1
  Ti  Ti11  1  0.404081  0.784742  0.296294  1
  Ti  Ti12  1  0.878863  0.995632  0.290180  1
  Ti  Ti13  1  0.863938  0.156498  0.281951  1
  Ti  Ti14  1  0.322837  0.117305  0.291728  1
  Ti  Ti15  1  1.003557  0.447618  0.303555  1
  Ti  Ti16  1  0.442635  0.836687  0.251214  1
  Ti  Ti17  1  0.730533  0.464794  0.239755  1
  Ti  Ti18  1  0.863110  0.839477  0.307019  1
  Ti  Ti19  1  0.630741  0.141271  0.291842  1
  Ti  Ti20  1  0.327896  0.333923  0.285725  1
  Ti  Ti21  1  0.915869  0.569146  0.335846  1
  Ti  Ti22  1  0.240147  0.853973  0.301500  1
  Ti  Ti23  1  0.366018  0.611487  0.326898  1
  Ti  Ti24  1  0.769623  0.959956  0.334651  1
  Ti  Ti25  1  0.503368  0.260123  0.270411  1
  Ti  Ti26  1  0.089850  0.309800  0.289526  1
  Ti  Ti27  1  0.669932  0.529218  0.349859  1
  Ti  Ti28  1  0.231419  0.999358  0.335655  1
  Ti  Ti29  1  0.118741  0.527929  0.346253  1
  Ti  Ti30  1  0.621446  0.964094  0.299805  1
  Ti  Ti31  1  0.442047  0.024571  0.316678  1
  Ti  Ti32  1  0.112002  0.148099  0.292895  1
  Ti  Ti33  1  0.669944  0.263944  0.391596  1
  Ti  Ti34  1  0.995108  0.736883  0.307986  1
  Ti  Ti35  1  0.488629  0.508729  0.317039  1
  Ti  Ti36  1  0.617931  0.785184  0.304961  1
  Ti  Ti37  1  0.445775  0.074764  0.370825  1
  Ti  Ti38  1  0.126211  0.278034  0.404531  1
  Ti  Ti39  1  0.606489  0.408458  0.385263  1
  Ti  Ti40  1  1.017567  0.854220  0.422613  1
  Ti  Ti41  1  0.148426  0.419015  0.376905  1
  Ti  Ti42  1  0.471857  0.805384  0.422337  1
  Ti  Ti43  1  0.358347  0.342098  0.398539  1
  Ti  Ti44  1  0.633789  0.049452  0.350091  1
  Ti  Ti45  1  0.407873  0.475884  0.364011  1
  Ti  Ti46  1  0.734928  0.841468  0.420980  1
  Ti  Ti47  1  0.880231  0.440725  0.376948  1
  Ti  Ti48  1  0.253041  0.850847  0.422362  1
  Ti  Ti49  1  0.205199  0.992900  0.389756  1
  Ti  Ti50  1  0.741208  0.977151  0.389391  1
  Ti  Ti51  1  0.434902  0.207492  0.401749  1
  Ti  Ti52  1  0.828393  0.573475  0.389850  1
  Ti  Ti53  1  0.227542  0.422355  0.323444  1
  Ti  Ti54  1  0.330784  0.585938  0.389436  1
  Ti  Ti55  1  0.179702  0.121631  0.415952  1
  Ti  Ti56  1  0.705136  0.120330  0.401424  1
  Ti  Ti57  1  0.300893  0.294335  0.486220  1
  Ti  Ti58  1  0.784244  0.704804  0.428134  1
  Ti  Ti59  1  0.821438  0.187213  0.450187  1
  Ti  Ti60  1  0.260449  0.683654  0.426860  1
  Ti  Ti61  1  0.932485  0.129691  0.417093  1
  Ti  Ti62  1  0.353216  0.042171  0.426117  1
  Ti  Ti63  1  1.015776  0.272275  0.479548  1
  Ti  Ti64  1  0.520126  0.671705  0.427383  1
  Ti  Ti65  1  0.353839  0.200813  0.449071  1
  Ti  Ti66  1  0.019664  0.686569  0.424019  1
  Ti  Ti67  1  0.958787  0.977534  0.403085  1
  Ti  Ti68  1  0.510542  0.973946  0.411387  1
  Ti  Ti69  1  0.136691  0.225093  0.447465  1
  Ti  Ti70  1  0.583896  0.569332  0.394912  1
  Ti  Ti71  1  0.913518  0.290399  0.399856  1
  Ti  Ti72  1  0.085558  0.578673  0.392180  1
  Ti  Ti73  1  0.775993  0.884173  0.527820  1
  Ti  Ti74  1  0.421275  0.199696  0.530651  1
  Ti  Ti75  1  0.987802  0.259996  0.525628  1
  Ti  Ti76  1  0.376658  0.672373  0.473220  1
  Ti  Ti77  1  0.518107  0.229521  0.487375  1
  Ti  Ti78  1  0.932865  0.740063  0.468926  1
  Ti  Ti79  1  0.593550  0.104897  0.504215  1
  Ti  Ti80  1  0.973099  0.847196  0.521853  1
  Ti  Ti81  1  0.780593  0.238992  0.496236  1
  Ti  Ti82  1  0.123488  0.682523  0.467460  1
  Ti  Ti83  1  0.236732  0.276697  0.531384  1
  Ti  Ti84  1  0.627968  0.693351  0.470390  1
  Ti  Ti85  1  0.554187  0.736221  0.516471  1
  Ti  Ti86  1  0.088105  0.731504  0.516701  1
  Ti  Ti87  1  0.797230  0.078693  0.524575  1
  Ti  Ti88  1  0.198877  0.411660  0.506102  1
  Ti  Ti89  1  0.572843  0.124478  0.448591  1
  Ti  Ti90  1  0.716555  0.391902  0.504877  1
  Ti  Ti91  1  0.574178  0.924007  0.532561  1
  Ti  Ti92  1  0.106001  0.868477  0.555462  1
  Ti  Ti93  1  0.794948  0.115634  0.567349  1
  Ti  Ti94  1  0.150849  0.571155  0.500010  1
  Ti  Ti95  1  0.238565  0.178963  0.569851  1
  Ti  Ti96  1  0.654023  0.539904  0.499102  1
  Ti  Ti97  1  0.324262  0.882692  0.538338  1
  Ti  Ti98  1  0.686011  0.898760  0.571334  1
  Ti  Ti99  1  0.450504  0.163005  0.583632  1
  Ti  Ti100  1  0.900728  0.575470  0.496598  1
  Ti  Ti101  1  0.050597  0.224947  0.567809  1
  Ti  Ti102  1  0.427355  0.547216  0.501145  1
  Ti  Ti103  1  0.314625  0.702691  0.521184  1
  Ti  Ti104  1  0.787891  0.729341  0.502300  1
  Ti  Ti105  1  0.522738  0.063213  0.549057  1
  Ti  Ti106  1  0.950202  0.415781  0.501599  1
  Ti  Ti107  1  0.268314  0.037691  0.549847  1
  Ti  Ti108  1  0.487779  0.381406  0.509581  1
  Ti  Ti109  1  0.201140  0.731294  0.564677  1
  Ti  Ti110  1  0.868996  0.827352  0.570019  1
  Ti  Ti111  1  0.501406  0.173208  0.629944  1
  Ti  Ti112  1  0.907068  0.520685  0.613895  1
  Ti  Ti113  1  0.920880  0.268277  0.606637  1
  Ti  Ti114  1  0.505979  0.558410  0.620697  1
  Ti  Ti115  1  0.996776  0.729684  0.592677  1
  Ti  Ti116  1  0.447762  0.762808  0.562180  1
  Ti  Ti117  1  0.358409  0.250869  0.611672  1
  Ti  Ti118  1  0.755374  0.605205  0.612871  1
  Ti  Ti119  1  0.679033  0.128657  0.609770  1
  Ti  Ti120  1  0.077055  0.449069  0.614515  1
  Ti  Ti121  1  0.164431  0.658067  0.610640  1
  Ti  Ti122  1  0.632416  0.725517  0.595297  1
  Ti  Ti123  1  0.205613  0.843803  0.664252  1
  Ti  Ti124  1  0.722813  0.328816  0.615276  1
  Ti  Ti125  1  1.007363  0.021785  0.548175  1
  Ti  Ti126  1  0.183925  0.316022  0.606972  1
  Ti  Ti127  1  0.991568  0.712192  0.637772  1
  Ti  Ti128  1  0.399149  0.694210  0.610570  1
  Ti  Ti129  1  0.159226  1.001846  0.680376  1
  Ti  Ti130  1  0.570050  0.413370  0.619093  1
  Ti  Ti131  1  0.599061  0.986701  0.657569  1
  Ti  Ti132  1  0.094269  0.328902  0.652816  1
  Ti  Ti133  1  0.842366  0.790607  0.622301  1
  Ti  Ti134  1  0.401722  0.782397  0.655792  1
  Ti  Ti135  1  0.790797  0.928224  0.668436  1
  Ti  Ti136  1  0.361417  0.384524  0.646872  1
  Ti  Ti137  1  0.388550  0.030497  0.665071  1
  Ti  Ti138  1  0.888022  0.364570  0.646609  1
  Ti  Ti139  1  0.751306  0.495761  0.650056  1
  Ti  Ti140  1  0.286713  0.528097  0.634480  1
  Ti  Ti141  1  0.963076  0.845225  0.667114  1
  Ti  Ti142  1  0.296239  0.178917  0.658144  1
  Ti  Ti143  1  0.645904  0.854613  0.628221  1
  Ti  Ti144  1  0.788834  0.160956  0.652152  1
  Nb  Nb145  1  0.599371  0.138083  0.239831  1
  Nb  Nb146  1  0.125124  0.120911  0.243259  1
  Nb  Nb147  1  0.140867  0.593040  0.261843  1
  Nb  Nb148  1  0.023615  0.685342  0.255887  1
  Nb  Nb149  1  0.542246  0.629857  0.260667  1
  Nb  Nb150  1  0.754560  0.714971  0.256249  1
  Nb  Nb151  1  0.222345  0.224471  0.351051  1
  Nb  Nb152  1  0.963933  0.204732  0.346514  1
  Nb  Nb153  1  0.649207  0.322282  0.330797  1
  Nb  Nb154  1  0.953752  0.794769  0.363559  1
  Nb  Nb155  1  0.317696  0.549004  0.265392  1
  Nb  Nb156  1  0.526914  0.763296  0.361755  1
  Nb  Nb157  1  0.038232  0.080372  0.352706  1
  Nb  Nb158  1  0.373786  0.828089  0.361470  1
  Nb  Nb159  1  0.433807  0.264066  0.338439  1
  Nb  Nb160  1  0.731752  0.757103  0.364652  1
  Nb  Nb161  1  0.816174  0.270997  0.335141  1
  Nb  Nb162  1  0.156035  0.780505  0.365223  1
  Nb  Nb163  1  0.650179  0.926094  0.467803  1
  Nb  Nb164  1  0.250267  0.905627  0.478326  1
  Nb  Nb165  1  0.317417  0.464431  0.444709  1
  Nb  Nb166  1  0.114084  0.459940  0.443043  1
  Nb  Nb167  1  0.654131  0.341677  0.443179  1
  Nb  Nb168  1  0.751222  0.508068  0.445666  1
  Nb  Nb169  1  0.446263  0.898329  0.481553  1
  Nb  Nb170  1  0.063020  0.963984  0.467922  1
  Nb  Nb171  1  0.864683  0.995612  0.468498  1
  Nb  Nb172  1  0.894299  0.422775  0.442421  1
  Nb  Nb173  1  0.244583  0.048680  0.494564  1
  Nb  Nb174  1  0.514338  0.446368  0.445077  1
  Nb  Nb175  1  0.923703  0.564913  0.554901  1
  Nb  Nb176  1  0.511320  0.581985  0.555412  1
  Nb  Nb177  1  0.680400  0.288523  0.558284  1
  Nb  Nb178  1  0.696979  0.453023  0.563694  1
  Nb  Nb179  1  0.049407  0.083884  0.496833  1
  Nb  Nb180  1  0.299086  0.476484  0.566933  1
  Nb  Nb181  1  0.742826  0.626473  0.553640  1
  Nb  Nb182  1  0.121052  0.509863  0.557950  1
  Nb  Nb183  1  0.261817  0.929539  0.608269  1
  Nb  Nb184  1  0.470560  0.413198  0.566530  1
  Nb  Nb185  1  0.910574  0.014059  0.601770  1
  Nb  Nb186  1  0.901706  0.389973  0.560449  1
  Nb  Nb187  1  0.625278  0.663892  0.666353  1
  Nb  Nb188  1  0.076713  0.584989  0.667437  1
  Nb  Nb189  1  0.107678  0.999663  0.611311  1
  Nb  Nb190  1  0.022673  0.100186  0.635338  1
  Nb  Nb191  1  0.455251  0.935781  0.599611  1
  Nb  Nb192  1  0.602470  0.277703  0.674365  1
