# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63842077
_cell_length_b   32.73406859
_cell_length_c   33.22565021
_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   'Ti108 Nb36'
_cell_volume   6132.40683747
_cell_formula_units_Z   36
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  0.451812  0.121220  0.543624  1
  Ti  Ti2  1  0.496017  0.452836  0.550267  1
  Ti  Ti3  1  0.476076  0.798503  0.556931  1
  Ti  Ti4  1  -0.036825  0.093431  0.553253  1
  Ti  Ti5  1  0.720850  0.437111  0.621482  1
  Ti  Ti6  1  0.938201  0.749003  0.553901  1
  Ti  Ti7  1  -0.031656  0.017466  0.574187  1
  Ti  Ti8  1  -0.007056  0.424604  0.551254  1
  Ti  Ti9  1  -0.048812  0.661967  0.538119  1
  Ti  Ti10  1  -0.029490  -0.049881  0.532905  1
  Ti  Ti11  1  -0.025501  0.296619  0.563063  1
  Ti  Ti12  1  0.823375  0.610498  0.582776  1
  Ti  Ti13  1  0.190339  -0.056518  0.603372  1
  Ti  Ti14  1  0.444999  0.260063  0.553435  1
  Ti  Ti15  1  0.331876  0.601066  0.575868  1
  Ti  Ti16  1  0.467949  0.921737  0.538005  1
  Ti  Ti17  1  0.452954  0.191868  0.581393  1
  Ti  Ti18  1  0.457966  0.527656  0.584942  1
  Ti  Ti19  1  0.492342  0.117250  0.613593  1
  Ti  Ti20  1  0.296335  0.449186  0.616640  1
  Ti  Ti21  1  0.418521  0.786996  0.624779  1
  Ti  Ti22  1  -0.026998  0.085295  0.626079  1
  Ti  Ti23  1  0.051313  0.414251  0.675049  1
  Ti  Ti24  1  0.900431  0.753587  0.623999  1
  Ti  Ti25  1  -0.031782  0.005061  0.652070  1
  Ti  Ti26  1  -0.005877  0.381206  0.609394  1
  Ti  Ti27  1  -0.055624  0.673171  0.621494  1
  Ti  Ti28  1  0.752910  -0.056489  0.602703  1
  Ti  Ti29  1  -0.000319  0.276528  0.629520  1
  Ti  Ti30  1  0.068672  0.607013  0.648891  1
  Ti  Ti31  1  0.479049  0.922339  0.663991  1
  Ti  Ti32  1  0.504992  0.255361  0.629979  1
  Ti  Ti33  1  0.551848  0.592370  0.644215  1
  Ti  Ti34  1  0.459211  0.879553  0.600143  1
  Ti  Ti35  1  0.456020  0.189040  0.660512  1
  Ti  Ti36  1  0.432067  0.520863  0.661862  1
  Ti  Ti37  1  0.382297  0.109684  0.678358  1
  Ti  Ti38  1  0.492659  0.444321  0.685967  1
  Ti  Ti39  1  0.514735  0.772707  0.693346  1
  Ti  Ti40  1  -0.050658  0.069908  0.698277  1
  Ti  Ti41  1  0.840539  0.398644  0.731081  1
  Ti  Ti42  1  0.023356  0.745481  0.688955  1
  Ti  Ti43  1  -0.049514  -0.019627  0.731075  1
  Ti  Ti44  1  -0.040783  0.332114  0.675197  1
  Ti  Ti45  1  -0.055542  0.664911  0.701848  1
  Ti  Ti46  1  -0.021927  0.935536  0.670993  1
  Ti  Ti47  1  0.777768  0.259746  0.704120  1
  Ti  Ti48  1  0.866757  0.595247  0.717756  1
  Ti  Ti49  1  0.240098  0.914273  0.731638  1
  Ti  Ti50  1  0.251085  0.257899  0.697306  1
  Ti  Ti51  1  0.369910  0.580865  0.712708  1
  Ti  Ti52  1  0.452423  0.849434  0.673772  1
  Ti  Ti53  1  0.450518  0.203327  0.733733  1
  Ti  Ti54  1  0.427211  0.511108  0.740243  1
  Ti  Ti55  1  0.532485  0.110796  0.739045  1
  Ti  Ti56  1  0.325134  0.429988  0.748104  1
  Ti  Ti57  1  0.421638  0.764342  0.761203  1
  Ti  Ti58  1  0.925432  0.064958  0.768981  1
  Ti  Ti59  1  -0.028659  0.391540  0.797482  1
  Ti  Ti60  1  0.890962  0.725370  0.754427  1
  Ti  Ti61  1  -0.056792  0.002936  0.806041  1
  Ti  Ti62  1  0.938769  0.315985  0.749561  1
  Ti  Ti63  1  0.926344  0.636087  0.783788  1
  Ti  Ti64  1  0.703830  0.915646  0.733501  1
  Ti  Ti65  1  0.073324  0.251024  0.778138  1
  Ti  Ti66  1  0.182584  0.572112  0.782504  1
  Ti  Ti67  1  0.463401  0.899542  0.797525  1
  Ti  Ti68  1  0.601993  0.243208  0.785030  1
  Ti  Ti69  1  0.637861  0.572129  0.783149  1
  Ti  Ti70  1  0.455051  0.843158  0.749791  1
  Ti  Ti71  1  0.450818  0.168689  0.802297  1
  Ti  Ti72  1  0.425825  0.500859  0.814377  1
  Ti  Ti73  1  0.355890  0.088110  0.795330  1
  Ti  Ti74  1  0.494095  0.420186  0.810408  1
  Ti  Ti75  1  0.447320  0.752809  0.830528  1
  Ti  Ti76  1  0.116179  0.058803  0.854189  1
  Ti  Ti77  1  0.751605  0.393312  0.869390  1
  Ti  Ti78  1  -0.045094  0.722866  0.822454  1
  Ti  Ti79  1  -0.049705  -0.039134  0.870372  1
  Ti  Ti80  1  -0.054639  0.322738  0.828162  1
  Ti  Ti81  1  0.923777  0.661865  0.863401  1
  Ti  Ti82  1  -0.037824  0.922932  0.798224  1
  Ti  Ti83  1  0.921298  0.251003  0.851244  1
  Ti  Ti84  1  0.921438  0.583406  0.845693  1
  Ti  Ti85  1  0.214642  0.896668  0.861848  1
  Ti  Ti86  1  0.402088  0.222045  0.852302  1
  Ti  Ti87  1  0.423506  0.558360  0.853414  1
  Ti  Ti88  1  0.445468  0.830965  0.832200  1
  Ti  Ti89  1  0.428696  0.117699  0.864699  1
  Ti  Ti90  1  0.444667  0.454204  0.878918  1
  Ti  Ti91  1  0.707794  0.066203  0.840409  1
  Ti  Ti92  1  0.177728  0.395303  0.866640  1
  Ti  Ti93  1  0.700101  0.731029  0.889112  1
  Ti  Ti94  1  0.918641  0.043520  0.915796  1
  Ti  Ti95  1  -0.029874  0.394622  0.942835  1
  Ti  Ti96  1  0.185868  0.730955  0.892232  1
  Ti  Ti97  1  -0.041105  0.918888  0.931074  1
  Ti  Ti98  1  -0.041362  0.330357  0.908021  1
  Ti  Ti99  1  0.912346  0.686880  0.939752  1
  Ti  Ti100  1  0.695521  0.897354  0.862777  1
  Ti  Ti101  1  -0.033808  0.247852  0.922384  1
  Ti  Ti102  1  0.913906  0.592630  0.917432  1
  Ti  Ti103  1  0.442893  0.880860  0.924688  1
  Ti  Ti104  1  0.444938  0.204304  0.918368  1
  Ti  Ti105  1  0.463607  0.541722  0.920014  1
  Ti  Ti106  1  0.443015  0.794133  0.906049  1
  Ti  Ti107  1  0.453221  0.081938  0.923718  1
  Ti  Ti108  1  0.465591  0.412731  0.937095  1
  Nb  Nb109  1  -0.039332  0.853439  0.570530  1
  Nb  Nb110  1  -0.040655  0.191115  0.562568  1
  Nb  Nb111  1  -0.044528  0.522031  0.576248  1
  Nb  Nb112  1  0.467005  0.021699  0.561638  1
  Nb  Nb113  1  0.480548  0.353575  0.577211  1
  Nb  Nb114  1  0.426857  0.694956  0.567787  1
  Nb  Nb115  1  -0.044939  0.848001  0.637082  1
  Nb  Nb116  1  -0.043322  0.181144  0.629283  1
  Nb  Nb117  1  0.940794  0.515660  0.644862  1
  Nb  Nb118  1  0.471296  0.019774  0.629780  1
  Nb  Nb119  1  0.478783  0.346393  0.643202  1
  Nb  Nb120  1  0.449670  0.689394  0.633990  1
  Nb  Nb121  1  -0.043759  0.840283  0.706526  1
  Nb  Nb122  1  -0.048464  0.171087  0.698239  1
  Nb  Nb123  1  0.921438  0.504699  0.713500  1
  Nb  Nb124  1  0.458929  0.012198  0.698959  1
  Nb  Nb125  1  0.442547  0.341325  0.712483  1
  Nb  Nb126  1  0.450390  0.674177  0.701542  1
  Nb  Nb127  1  -0.047688  0.822960  0.773015  1
  Nb  Nb128  1  -0.031080  0.159650  0.766279  1
  Nb  Nb129  1  0.919832  0.486994  0.779871  1
  Nb  Nb130  1  0.436949  -0.002294  0.765152  1
  Nb  Nb131  1  0.435279  0.327821  0.779946  1
  Nb  Nb132  1  0.417178  0.665417  0.769606  1
  Nb  Nb133  1  -0.056288  0.819462  0.841834  1
  Nb  Nb134  1  0.932264  0.156460  0.835950  1
  Nb  Nb135  1  0.941142  0.487558  0.848618  1
  Nb  Nb136  1  0.448464  -0.013845  0.834776  1
  Nb  Nb137  1  0.450402  0.316466  0.849479  1
  Nb  Nb138  1  0.430615  0.652025  0.836551  1
  Nb  Nb139  1  -0.058021  0.816882  0.910760  1
  Nb  Nb140  1  0.938527  0.149035  0.901810  1
  Nb  Nb141  1  -0.051215  0.488071  0.914657  1
  Nb  Nb142  1  0.452093  -0.013962  0.902120  1
  Nb  Nb143  1  0.455242  0.313185  0.917040  1
  Nb  Nb144  1  0.414168  0.645049  0.903541  1
