# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24203674
_cell_length_b   19.40482292
_cell_length_c   47.74058510
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   83.94757360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti96 Nb32'
_cell_volume   5750.37464378
_cell_formula_units_Z   32
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  0.516800  0.257363  0.345844  1
  Ti  Ti2  1  0.569743  0.659274  0.319762  1
  Ti  Ti3  1  0.854364  0.271336  0.319008  1
  Ti  Ti4  1  0.173435  0.715344  0.328170  1
  Ti  Ti5  1  0.755785  0.133798  0.336573  1
  Ti  Ti6  1  0.934385  0.601871  0.335430  1
  Ti  Ti7  1  0.897738  0.001227  0.314751  1
  Ti  Ti8  1  0.974202  0.493531  0.368437  1
  Ti  Ti9  1  0.523898  0.978659  0.322669  1
  Ti  Ti10  1  0.057749  0.458240  0.320268  1
  Ti  Ti11  1  0.210370  0.857558  0.314048  1
  Ti  Ti12  1  0.225922  0.328474  0.313896  1
  Ti  Ti13  1  0.314435  0.240042  0.391276  1
  Ti  Ti14  1  0.458972  0.706994  0.367784  1
  Ti  Ti15  1  0.913824  0.238555  0.369847  1
  Ti  Ti16  1  0.954641  0.707081  0.376888  1
  Ti  Ti17  1  0.767538  0.143337  0.394387  1
  Ti  Ti18  1  0.769621  0.609430  0.389064  1
  Ti  Ti19  1  0.783108  0.024881  0.366585  1
  Ti  Ti20  1  0.815401  0.483758  0.419358  1
  Ti  Ti21  1  0.165202  0.950499  0.346632  1
  Ti  Ti22  1  0.170812  0.427096  0.402415  1
  Ti  Ti23  1  0.161901  0.820369  0.368139  1
  Ti  Ti24  1  0.113929  0.346386  0.361233  1
  Ti  Ti25  1  0.093195  0.193894  0.429758  1
  Ti  Ti26  1  0.176754  0.779383  0.414822  1
  Ti  Ti27  1  0.546612  0.156880  0.436528  1
  Ti  Ti28  1  0.521233  0.713802  0.420354  1
  Ti  Ti29  1  0.653223  0.075367  0.480661  1
  Ti  Ti30  1  0.667876  0.591507  0.442758  1
  Ti  Ti31  1  0.799010  0.034584  0.425267  1
  Ti  Ti32  1  0.517362  0.477653  0.453238  1
  Ti  Ti33  1  0.976231  0.935254  0.390204  1
  Ti  Ti34  1  0.123509  0.439531  0.452569  1
  Ti  Ti35  1  0.880502  0.879726  0.430979  1
  Ti  Ti36  1  0.094118  0.325367  0.421818  1
  Ti  Ti37  1  0.864787  0.172240  0.472299  1
  Ti  Ti38  1  0.834426  0.753297  0.427864  1
  Ti  Ti39  1  0.283801  0.159220  0.476783  1
  Ti  Ti40  1  0.587555  0.700580  0.470153  1
  Ti  Ti41  1  -0.010475  0.114828  0.516338  1
  Ti  Ti42  1  0.672295  0.552569  0.494962  1
  Ti  Ti43  1  0.407463  0.983053  0.508222  1
  Ti  Ti44  1  0.339697  0.472005  0.504259  1
  Ti  Ti45  1  0.759715  0.955871  0.469407  1
  Ti  Ti46  1  0.876092  0.424713  0.485026  1
  Ti  Ti47  1  0.696373  0.817561  0.472093  1
  Ti  Ti48  1  0.000758  0.288850  0.472010  1
  Ti  Ti49  1  0.812354  0.240124  0.522857  1
  Ti  Ti50  1  0.653410  0.677144  0.522123  1
  Ti  Ti51  1  0.022483  0.161896  0.571937  1
  Ti  Ti52  1  0.357373  0.595004  0.525720  1
  Ti  Ti53  1  0.971125  0.034619  0.561117  1
  Ti  Ti54  1  0.016386  0.503169  0.528937  1
  Ti  Ti55  1  0.962328  0.986989  0.513776  1
  Ti  Ti56  1  0.005857  0.395615  0.570428  1
  Ti  Ti57  1  0.693902  0.893278  0.515006  1
  Ti  Ti58  1  0.649686  0.341386  0.568535  1
  Ti  Ti59  1  0.614589  0.792984  0.540513  1
  Ti  Ti60  1  0.704944  0.413420  0.529575  1
  Ti  Ti61  1  0.407859  0.149846  0.609439  1
  Ti  Ti62  1  0.371495  0.701646  0.564407  1
  Ti  Ti63  1  0.863321  0.101154  0.607212  1
  Ti  Ti64  1  -0.002645  0.638773  0.551869  1
  Ti  Ti65  1  0.900069  0.970909  0.609241  1
  Ti  Ti66  1  0.763103  0.702485  0.590117  1
  Ti  Ti67  1  0.897881  0.910219  0.561978  1
  Ti  Ti68  1  0.763636  0.400764  0.615937  1
  Ti  Ti69  1  0.238930  0.891407  0.539681  1
  Ti  Ti70  1  0.337314  0.372674  0.602765  1
  Ti  Ti71  1  0.017089  0.776056  0.560858  1
  Ti  Ti72  1  0.660609  0.216204  0.575877  1
  Ti  Ti73  1  0.139559  0.146191  0.644124  1
  Ti  Ti74  1  0.142370  0.702159  0.610667  1
  Ti  Ti75  1  0.685475  0.056294  0.647145  1
  Ti  Ti76  1  0.504988  0.645905  0.627987  1
  Ti  Ti77  1  0.662022  0.976392  0.697456  1
  Ti  Ti78  1  0.564883  0.516933  0.647611  1
  Ti  Ti79  1  0.895054  0.928132  0.654502  1
  Ti  Ti80  1  0.458071  0.411310  0.652854  1
  Ti  Ti81  1  0.951353  0.841412  0.605630  1
  Ti  Ti82  1  0.096000  0.354886  0.645730  1
  Ti  Ti83  1  0.983765  0.801363  0.650984  1
  Ti  Ti84  1  0.148558  0.259813  0.605948  1
  Ti  Ti85  1  0.926936  0.087896  0.683528  1
  Ti  Ti86  1  0.875644  0.683539  0.644783  1
  Ti  Ti87  1  0.368021  0.086295  0.685215  1
  Ti  Ti88  1  0.420128  0.627575  0.673695  1
  Ti  Ti89  1  0.125673  0.974021  0.695408  1
  Ti  Ti90  1  0.498793  0.487064  0.698562  1
  Ti  Ti91  1  0.360808  0.893338  0.723156  1
  Ti  Ti92  1  0.247091  0.376818  0.698189  1
  Ti  Ti93  1  0.947372  0.853766  0.702362  1
  Ti  Ti94  1  0.819265  0.389315  0.686573  1
  Ti  Ti95  1  0.066123  0.715842  0.689632  1
  Ti  Ti96  1  0.107852  0.253148  0.684477  1
  Nb  Nb97  1  0.708599  0.820771  0.344571  1
  Nb  Nb98  1  0.582038  0.444533  0.334696  1
  Nb  Nb99  1  0.262083  0.135616  0.322867  1
  Nb  Nb100  1  0.431901  0.531410  0.364688  1
  Nb  Nb101  1  0.571223  0.874926  0.382925  1
  Nb  Nb102  1  0.604189  0.396382  0.379326  1
  Nb  Nb103  1  0.266978  0.107466  0.367631  1
  Nb  Nb104  1  0.264104  0.593708  0.402063  1
  Nb  Nb105  1  0.399430  0.915152  0.427276  1
  Nb  Nb106  1  0.644339  0.317893  0.416124  1
  Nb  Nb107  1  0.329756  0.028323  0.404449  1
  Nb  Nb108  1  0.133280  0.599600  0.447681  1
  Nb  Nb109  1  0.245819  0.873059  0.470975  1
  Nb  Nb110  1  0.536161  0.316541  0.460986  1
  Nb  Nb111  1  0.223976  0.013804  0.451559  1
  Nb  Nb112  1  0.092004  0.671696  0.483968  1
  Nb  Nb113  1  0.154292  0.780044  0.497830  1
  Nb  Nb114  1  0.366932  0.305642  0.503692  1
  Nb  Nb115  1  0.449080  0.124717  0.538698  1
  Nb  Nb116  1  0.654505  0.541820  0.577999  1
  Nb  Nb117  1  0.462128  0.810470  0.619286  1
  Nb  Nb118  1  0.215394  0.272926  0.541973  1
  Nb  Nb119  1  0.474250  0.027450  0.566803  1
  Nb  Nb120  1  0.303608  0.527769  0.587248  1
  Nb  Nb121  1  0.396905  0.909658  0.647954  1
  Nb  Nb122  1  0.689212  0.255204  0.634384  1
  Nb  Nb123  1  0.458230  0.904496  0.589513  1
  Nb  Nb124  1  0.014721  0.531712  0.618354  1
  Nb  Nb125  1  0.487460  0.799262  0.668634  1
  Nb  Nb126  1  0.588755  0.238076  0.675609  1
  Nb  Nb127  1  0.336707  0.000665  0.615693  1
  Nb  Nb128  1  0.013818  0.535167  0.665433  1
