# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.08633015
_cell_length_b   11.33152820
_cell_length_c   32.63704698
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   85.41249767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti126 Nb42'
_cell_volume   6667.39573863
_cell_formula_units_Z   42
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  0.769610  0.032549  0.551633  1
  Ti  Ti2  1  0.109153  0.052506  0.546116  1
  Ti  Ti3  1  0.471416  0.043947  0.532026  1
  Ti  Ti4  1  0.685400  0.946240  0.619650  1
  Ti  Ti5  1  0.043043  -0.039843  0.613394  1
  Ti  Ti6  1  0.395789  -0.017540  0.590903  1
  Ti  Ti7  1  0.626037  0.939624  0.538168  1
  Ti  Ti8  1  -0.062358  0.902145  0.561506  1
  Ti  Ti9  1  0.286916  0.852560  0.555008  1
  Ti  Ti10  1  0.631154  0.549378  0.548949  1
  Ti  Ti11  1  0.044767  0.477861  0.531976  1
  Ti  Ti12  1  0.308226  0.564858  0.538868  1
  Ti  Ti13  1  0.906967  0.491383  0.535045  1
  Ti  Ti14  1  0.218831  0.467264  0.578811  1
  Ti  Ti15  1  0.530447  0.450516  0.592265  1
  Ti  Ti16  1  0.769934  0.402663  0.539325  1
  Ti  Ti17  1  0.109563  0.318228  0.566564  1
  Ti  Ti18  1  0.439876  0.418488  0.527845  1
  Ti  Ti19  1  0.824500  -0.015404  0.615179  1
  Ti  Ti20  1  0.189654  -0.043095  0.596654  1
  Ti  Ti21  1  0.527391  -0.025241  0.601784  1
  Ti  Ti22  1  0.579339  0.827422  0.658929  1
  Ti  Ti23  1  -0.065982  0.849446  0.638841  1
  Ti  Ti24  1  0.303417  0.880680  0.636352  1
  Ti  Ti25  1  0.608318  0.782165  0.583736  1
  Ti  Ti26  1  -0.050659  0.663914  0.576012  1
  Ti  Ti27  1  0.277990  0.657347  0.616137  1
  Ti  Ti28  1  0.703023  0.435237  0.609027  1
  Ti  Ti29  1  -0.002386  0.460892  0.609675  1
  Ti  Ti30  1  0.373836  0.437177  0.599699  1
  Ti  Ti31  1  0.849854  0.447639  0.607478  1
  Ti  Ti32  1  0.138974  0.384224  0.637818  1
  Ti  Ti33  1  0.473554  0.367214  0.653832  1
  Ti  Ti34  1  0.780115  0.232588  0.597785  1
  Ti  Ti35  1  0.109757  0.152899  0.623622  1
  Ti  Ti36  1  0.447164  0.248075  0.575817  1
  Ti  Ti37  1  0.781225  0.925243  0.688813  1
  Ti  Ti38  1  0.146435  0.930326  0.667582  1
  Ti  Ti39  1  0.442855  0.942386  0.666724  1
  Ti  Ti40  1  0.510792  0.824445  0.735536  1
  Ti  Ti41  1  0.896601  0.814156  0.714029  1
  Ti  Ti42  1  0.251108  0.792814  0.693369  1
  Ti  Ti43  1  0.607323  0.597497  0.630549  1
  Ti  Ti44  1  -0.068723  0.628095  0.653177  1
  Ti  Ti45  1  0.257306  0.584819  0.701755  1
  Ti  Ti46  1  0.624429  0.431387  0.675380  1
  Ti  Ti47  1  0.911267  0.437617  0.681523  1
  Ti  Ti48  1  0.279150  0.445015  0.652545  1
  Ti  Ti49  1  0.779356  0.350849  0.668665  1
  Ti  Ti50  1  0.048202  0.352295  0.685208  1
  Ti  Ti51  1  0.380259  0.325412  0.702566  1
  Ti  Ti52  1  0.756009  0.128672  0.667358  1
  Ti  Ti53  1  0.081970  0.117104  0.698523  1
  Ti  Ti54  1  0.434025  0.156472  0.643246  1
  Ti  Ti55  1  0.659427  0.852532  0.716107  1
  Ti  Ti56  1  0.026971  0.909724  0.699726  1
  Ti  Ti57  1  0.369618  0.888398  0.723531  1
  Ti  Ti58  1  0.626844  0.753911  0.786468  1
  Ti  Ti59  1  -0.005783  0.817695  0.770728  1
  Ti  Ti60  1  0.274766  0.752769  0.768234  1
  Ti  Ti61  1  0.588612  0.641414  0.713541  1
  Ti  Ti62  1  0.915386  0.606830  0.736159  1
  Ti  Ti63  1  0.237700  0.510008  0.775312  1
  Ti  Ti64  1  0.551681  0.374793  0.727756  1
  Ti  Ti65  1  -0.067306  0.379783  0.753502  1
  Ti  Ti66  1  0.205020  0.376166  0.718434  1
  Ti  Ti67  1  0.713205  0.287880  0.729316  1
  Ti  Ti68  1  0.085889  0.275345  0.750405  1
  Ti  Ti69  1  0.453560  0.275183  0.774459  1
  Ti  Ti70  1  0.733017  0.060714  0.747284  1
  Ti  Ti71  1  0.060577  0.031382  0.772331  1
  Ti  Ti72  1  0.409824  0.113556  0.722157  1
  Ti  Ti73  1  0.756056  0.854456  0.771529  1
  Ti  Ti74  1  0.139535  0.840095  0.750764  1
  Ti  Ti75  1  0.400163  0.864918  0.795162  1
  Ti  Ti76  1  0.508313  0.719861  0.811213  1
  Ti  Ti77  1  0.871352  0.743181  0.795544  1
  Ti  Ti78  1  0.197165  0.710487  0.822034  1
  Ti  Ti79  1  0.569934  0.522891  0.781273  1
  Ti  Ti80  1  0.894126  0.539455  0.816440  1
  Ti  Ti81  1  0.210851  0.502805  0.854676  1
  Ti  Ti82  1  0.608052  0.305174  0.795434  1
  Ti  Ti83  1  0.874400  0.319633  0.817098  1
  Ti  Ti84  1  0.310363  0.298685  0.774717  1
  Ti  Ti85  1  0.744205  0.231844  0.801396  1
  Ti  Ti86  1  0.026415  0.245580  0.810561  1
  Ti  Ti87  1  0.371606  0.204718  0.850915  1
  Ti  Ti88  1  0.718079  0.044763  0.830186  1
  Ti  Ti89  1  0.041115  0.068852  0.853498  1
  Ti  Ti90  1  0.386847  0.085283  0.795924  1
  Ti  Ti91  1  0.719284  0.822058  0.846461  1
  Ti  Ti92  1  0.071809  0.842621  0.828385  1
  Ti  Ti93  1  0.334694  0.772113  0.848341  1
  Ti  Ti94  1  0.457834  0.719459  0.882454  1
  Ti  Ti95  1  0.827333  0.684385  0.868353  1
  Ti  Ti96  1  0.117006  0.704511  0.890807  1
  Ti  Ti97  1  0.541704  0.522878  0.858400  1
  Ti  Ti98  1  0.872850  0.440421  0.887269  1
  Ti  Ti99  1  0.200564  0.474744  0.931044  1
  Ti  Ti100  1  0.516879  0.289264  0.847527  1
  Ti  Ti101  1  0.799856  0.224696  0.877454  1
  Ti  Ti102  1  0.185128  0.315799  0.809068  1
  Ti  Ti103  1  0.652013  0.211350  0.873932  1
  Ti  Ti104  1  -0.052602  0.237752  0.877078  1
  Ti  Ti105  1  0.245834  0.281019  0.878476  1
  Ti  Ti106  1  0.700071  0.011608  0.907824  1
  Ti  Ti107  1  0.040248  0.896953  0.904698  1
  Ti  Ti108  1  0.375110  -0.025716  0.874546  1
  Ti  Ti109  1  0.609990  0.709001  0.871178  1
  Ti  Ti110  1  -0.035272  0.729641  0.866620  1
  Ti  Ti111  1  0.249698  0.682784  0.900369  1
  Ti  Ti112  1  0.540727  0.628122  0.936395  1
  Ti  Ti113  1  0.879174  0.644146  0.933514  1
  Ti  Ti114  1  0.170120  0.667124  0.966114  1
  Ti  Ti115  1  0.548585  0.381296  0.918659  1
  Ti  Ti116  1  0.880750  0.271598  0.945954  1
  Ti  Ti117  1  0.201704  0.255512  0.949745  1
  Ti  Ti118  1  0.465077  0.210004  0.912539  1
  Ti  Ti119  1  0.741747  0.182751  0.950132  1
  Ti  Ti120  1  0.114440  0.228738  0.880019  1
  Ti  Ti121  1  0.602492  0.199981  0.950712  1
  Ti  Ti122  1  0.026171  0.132499  0.934688  1
  Ti  Ti123  1  0.338927  0.142772  0.930341  1
  Ti  Ti124  1  0.716689  0.770720  0.923239  1
  Ti  Ti125  1  0.017539  0.739575  0.951239  1
  Ti  Ti126  1  0.364758  0.799573  0.932904  1
  Nb  Nb127  1  0.616708  0.234731  0.539967  1
  Nb  Nb128  1  -0.061398  0.202340  0.543345  1
  Nb  Nb129  1  0.282649  0.203227  0.544285  1
  Nb  Nb130  1  0.783059  0.721230  0.548162  1
  Nb  Nb131  1  0.116665  0.722642  0.552372  1
  Nb  Nb132  1  0.458496  0.724127  0.547620  1
  Nb  Nb133  1  0.614860  0.204424  0.606479  1
  Nb  Nb134  1  -0.052765  0.203879  0.609997  1
  Nb  Nb135  1  0.281355  0.188327  0.611381  1
  Nb  Nb136  1  0.772455  0.699095  0.614582  1
  Nb  Nb137  1  0.114789  0.684375  0.617942  1
  Nb  Nb138  1  0.440858  0.689670  0.613926  1
  Nb  Nb139  1  0.593378  0.142585  0.671082  1
  Nb  Nb140  1  0.924767  0.147973  0.676106  1
  Nb  Nb141  1  0.257471  0.148238  0.678375  1
  Nb  Nb142  1  0.759000  0.652875  0.681561  1
  Nb  Nb143  1  0.088372  0.644070  0.682947  1
  Nb  Nb144  1  0.432837  0.631012  0.679936  1
  Nb  Nb145  1  0.568659  0.078713  0.734199  1
  Nb  Nb146  1  0.898386  0.113708  0.741837  1
  Nb  Nb147  1  0.234739  0.070890  0.740405  1
  Nb  Nb148  1  0.750538  0.555317  0.741588  1
  Nb  Nb149  1  0.078612  0.583524  0.747915  1
  Nb  Nb150  1  0.411432  0.569384  0.744105  1
  Nb  Nb151  1  0.561143  0.023680  0.800153  1
  Nb  Nb152  1  0.892804  0.019295  0.802605  1
  Nb  Nb153  1  0.218324  0.038118  0.807447  1
  Nb  Nb154  1  0.724680  0.518166  0.807196  1
  Nb  Nb155  1  0.055481  0.528836  0.812516  1
  Nb  Nb156  1  0.389394  0.511931  0.809465  1
  Nb  Nb157  1  0.537079  -0.025048  0.864353  1
  Nb  Nb158  1  0.877655  -0.025785  0.869760  1
  Nb  Nb159  1  0.208710  -0.024311  0.872367  1
  Nb  Nb160  1  0.705679  0.466042  0.873880  1
  Nb  Nb161  1  0.039746  0.477286  0.878816  1
  Nb  Nb162  1  0.370378  0.474504  0.877103  1
  Nb  Nb163  1  0.535697  0.945054  0.930761  1
  Nb  Nb164  1  0.867333  -0.042384  0.936428  1
  Nb  Nb165  1  0.194785  -0.047598  0.939078  1
  Nb  Nb166  1  0.714254  0.471661  0.940898  1
  Nb  Nb167  1  0.033047  0.442890  0.944847  1
  Nb  Nb168  1  0.374884  0.471892  0.944570  1
