# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89109183
_cell_length_b   11.88489127
_cell_length_c   60.46014123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.35778996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti90 Nb30'
_cell_volume   5559.19732566
_cell_formula_units_Z   30
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  1.119908  0.882196  0.283473  1
  Ti  Ti2  1  0.541303  0.079782  0.220680  1
  Ti  Ti3  1  0.335579  0.935869  0.251826  1
  Ti  Ti4  1  1.195941  0.035604  0.220960  1
  Ti  Ti5  1  0.972256  -0.020165  0.255000  1
  Ti  Ti6  1  0.640610  0.900857  0.265837  1
  Ti  Ti7  1  0.842279  -0.009301  0.215904  1
  Ti  Ti8  1  0.552920  0.854544  0.225003  1
  Ti  Ti9  1  0.339880  0.716407  0.254306  1
  Ti  Ti10  1  1.137064  0.315951  0.288238  1
  Ti  Ti11  1  0.466135  0.618304  0.218836  1
  Ti  Ti12  1  0.382473  0.476748  0.247596  1
  Ti  Ti13  1  1.099792  0.508153  0.262641  1
  Ti  Ti14  1  0.722330  0.433468  0.258797  1
  Ti  Ti15  1  0.428924  0.342628  0.279067  1
  Ti  Ti16  1  0.242093  0.141644  0.259812  1
  Ti  Ti17  1  0.673252  0.456068  0.219361  1
  Ti  Ti18  1  0.462526  0.280758  0.234997  1
  Ti  Ti19  1  0.393789  0.755743  0.355914  1
  Ti  Ti20  1  0.844129  0.885472  0.302940  1
  Ti  Ti21  1  0.616419  0.830948  0.329318  1
  Ti  Ti22  1  0.402592  0.833549  0.295237  1
  Ti  Ti23  1  1.147337  0.780345  0.326896  1
  Ti  Ti24  1  0.829246  0.701695  0.351001  1
  Ti  Ti25  1  1.118485  0.675022  0.287583  1
  Ti  Ti26  1  0.887049  0.654833  0.316191  1
  Ti  Ti27  1  0.651693  0.498483  0.339569  1
  Ti  Ti28  1  0.556925  0.236757  0.348435  1
  Ti  Ti29  1  0.908532  0.450129  0.295027  1
  Ti  Ti30  1  0.664232  0.347607  0.313462  1
  Ti  Ti31  1  0.312721  0.298780  0.325205  1
  Ti  Ti32  1  0.951382  0.247565  0.322255  1
  Ti  Ti33  1  0.822373  0.168878  0.362200  1
  Ti  Ti34  1  0.542070  -0.005355  0.353677  1
  Ti  Ti35  1  1.012869  0.090592  0.292328  1
  Ti  Ti36  1  0.769397  0.057831  0.324194  1
  Ti  Ti37  1  0.643177  0.576010  0.437416  1
  Ti  Ti38  1  1.107387  0.694242  0.378560  1
  Ti  Ti39  1  0.889566  0.622997  0.410249  1
  Ti  Ti40  1  0.593484  0.618928  0.375033  1
  Ti  Ti41  1  0.332024  0.571757  0.396017  1
  Ti  Ti42  1  1.122489  0.502471  0.429201  1
  Ti  Ti43  1  0.407872  0.409275  0.364688  1
  Ti  Ti44  1  1.164616  0.371226  0.396403  1
  Ti  Ti45  1  0.919863  0.299630  0.426586  1
  Ti  Ti46  1  0.743615  0.097955  0.420318  1
  Ti  Ti47  1  0.242337  0.218673  0.369338  1
  Ti  Ti48  1  1.013610  0.160199  0.399410  1
  Ti  Ti49  1  0.512053  0.110819  0.386558  1
  Ti  Ti50  1  0.250486  0.041142  0.408991  1
  Ti  Ti51  1  1.012651  -0.014075  0.435803  1
  Ti  Ti52  1  0.835320  0.776418  0.441456  1
  Ti  Ti53  1  0.303524  0.898444  0.380805  1
  Ti  Ti54  1  1.066984  0.824369  0.410430  1
  Ti  Ti55  1  1.050791  0.406750  0.520126  1
  Ti  Ti56  1  0.441684  0.524002  0.466515  1
  Ti  Ti57  1  1.183693  0.459978  0.485944  1
  Ti  Ti58  1  0.857174  0.434755  0.455226  1
  Ti  Ti59  1  0.601351  0.361685  0.478599  1
  Ti  Ti60  1  0.366709  0.300635  0.507971  1
  Ti  Ti61  1  0.674635  0.199507  0.454858  1
  Ti  Ti62  1  0.429592  0.135929  0.486834  1
  Ti  Ti63  1  1.166544  0.045185  0.514592  1
  Ti  Ti64  1  0.911055  0.892984  0.491028  1
  Ti  Ti65  1  0.455655  0.035350  0.444076  1
  Ti  Ti66  1  1.195440  -0.027869  0.472505  1
  Ti  Ti67  1  0.747278  -0.041654  0.456729  1
  Ti  Ti68  1  0.483618  0.920451  0.481413  1
  Ti  Ti69  1  0.256125  0.850109  0.510270  1
  Ti  Ti70  1  1.117328  0.648473  0.530174  1
  Ti  Ti71  1  0.612128  0.749297  0.472497  1
  Ti  Ti72  1  0.357541  0.663625  0.500352  1
  Ti  Ti73  1  1.055510  0.188322  0.581402  1
  Ti  Ti74  1  0.729989  0.341503  0.515297  1
  Ti  Ti75  1  0.509067  0.274319  0.549338  1
  Ti  Ti76  1  1.159667  0.222384  0.539298  1
  Ti  Ti77  1  0.854921  0.272990  0.552376  1
  Ti  Ti78  1  0.713194  0.153607  0.587019  1
  Ti  Ti79  1  0.930720  0.039635  0.551636  1
  Ti  Ti80  1  0.734527  0.934774  0.585785  1
  Ti  Ti81  1  0.481892  0.746039  0.586859  1
  Ti  Ti82  1  1.022731  0.701470  0.564952  1
  Ti  Ti83  1  0.609882  0.819734  0.513992  1
  Ti  Ti84  1  0.380084  0.752533  0.545890  1
  Ti  Ti85  1  0.968053  0.850376  0.531014  1
  Ti  Ti86  1  0.721566  0.794757  0.555556  1
  Ti  Ti87  1  0.743253  0.622518  0.584486  1
  Ti  Ti88  1  0.405769  0.230074  0.590088  1
  Ti  Ti89  1  0.881579  0.486848  0.552693  1
  Ti  Ti90  1  0.696946  0.382902  0.584358  1
  Nb  Nb91  1  0.883894  0.228627  0.250187  1
  Nb  Nb92  1  0.665452  0.145697  0.273536  1
  Nb  Nb93  1  1.057821  0.308150  0.223618  1
  Nb  Nb94  1  0.850085  0.716782  0.250959  1
  Nb  Nb95  1  0.651337  0.650541  0.278940  1
  Nb  Nb96  1  1.026417  0.725970  0.223430  1
  Nb  Nb97  1  0.256306  0.040873  0.326320  1
  Nb  Nb98  1  1.056554  -0.019004  0.352710  1
  Nb  Nb99  1  0.461148  0.089716  0.299378  1
  Nb  Nb100  1  0.235824  0.532686  0.330541  1
  Nb  Nb101  1  1.016830  0.455783  0.353759  1
  Nb  Nb102  1  0.445976  0.584319  0.304725  1
  Nb  Nb103  1  0.631297  0.852676  0.402946  1
  Nb  Nb104  1  0.414738  0.783954  0.427564  1
  Nb  Nb105  1  0.843614  0.912522  0.377676  1
  Nb  Nb106  1  0.597624  0.356134  0.406231  1
  Nb  Nb107  1  0.386709  0.292677  0.430996  1
  Nb  Nb108  1  0.816056  0.405378  0.381025  1
  Nb  Nb109  1  0.986711  0.667047  0.478475  1
  Nb  Nb110  1  0.782118  0.604119  0.504722  1
  Nb  Nb111  1  1.204377  0.735372  0.453490  1
  Nb  Nb112  1  0.973748  0.186903  0.482295  1
  Nb  Nb113  1  0.769545  0.096306  0.505172  1
  Nb  Nb114  1  1.178575  0.231270  0.456208  1
  Nb  Nb115  1  0.352815  0.482365  0.555156  1
  Nb  Nb116  1  1.197666  0.467468  0.585210  1
  Nb  Nb117  1  0.567861  0.545934  0.529957  1
  Nb  Nb118  1  0.358719  -0.004254  0.556450  1
  Nb  Nb119  1  1.185988  0.931780  0.583987  1
  Nb  Nb120  1  0.581292  0.049891  0.533119  1
