# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68186904
_cell_length_b   23.32890698
_cell_length_c   35.69696595
_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   'Ti84 Nb28'
_cell_volume   4731.6968882
_cell_formula_units_Z   28
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  0.454577  0.328674  0.528389  1
  Ti  Ti2  1  0.444339  0.828685  0.510189  1
  Ti  Ti3  1  -0.042651  0.261344  0.512167  1
  Ti  Ti4  1  0.913146  0.763623  0.504202  1
  Ti  Ti5  1  0.812019  0.259090  0.572914  1
  Ti  Ti6  1  0.926988  0.646485  0.480126  1
  Ti  Ti7  1  0.923492  0.144860  0.492005  1
  Ti  Ti8  1  0.911189  0.550874  0.510215  1
  Ti  Ti9  1  0.458527  0.039209  0.520242  1
  Ti  Ti10  1  0.409934  0.537988  0.510708  1
  Ti  Ti11  1  0.452857  0.942976  0.491545  1
  Ti  Ti12  1  0.426743  0.438337  0.486621  1
  Ti  Ti13  1  0.228454  0.280761  0.578303  1
  Ti  Ti14  1  0.474980  0.796709  0.569562  1
  Ti  Ti15  1  0.006407  0.218419  0.632654  1
  Ti  Ti16  1  -0.039070  0.754991  0.567702  1
  Ti  Ti17  1  -0.053998  0.139354  0.568807  1
  Ti  Ti18  1  0.916572  0.636315  0.555777  1
  Ti  Ti19  1  -0.043460  0.051909  0.521055  1
  Ti  Ti20  1  0.140698  0.538671  0.575520  1
  Ti  Ti21  1  0.174937  0.033359  0.584773  1
  Ti  Ti22  1  0.678169  0.538264  0.575273  1
  Ti  Ti23  1  0.452624  0.955969  0.566313  1
  Ti  Ti24  1  0.415018  0.457635  0.559410  1
  Ti  Ti25  1  0.534447  0.270448  0.629831  1
  Ti  Ti26  1  0.407821  0.768172  0.636767  1
  Ti  Ti27  1  0.711283  0.204711  0.689481  1
  Ti  Ti28  1  0.879433  0.724906  0.627273  1
  Ti  Ti29  1  -0.047118  0.106218  0.640887  1
  Ti  Ti30  1  0.913357  0.611433  0.627610  1
  Ti  Ti31  1  0.736072  0.033096  0.584321  1
  Ti  Ti32  1  0.908454  0.509684  0.636411  1
  Ti  Ti33  1  0.460014  -0.029192  0.638853  1
  Ti  Ti34  1  0.410240  0.478238  0.630463  1
  Ti  Ti35  1  0.450390  0.872188  0.612899  1
  Ti  Ti36  1  0.425531  0.366220  0.600394  1
  Ti  Ti37  1  0.348052  0.256498  0.685285  1
  Ti  Ti38  1  0.465497  0.740211  0.697794  1
  Ti  Ti39  1  0.088141  0.170219  0.703066  1
  Ti  Ti40  1  0.925224  0.683800  0.687876  1
  Ti  Ti41  1  -0.049219  0.050491  0.707548  1
  Ti  Ti42  1  0.927468  0.562768  0.698852  1
  Ti  Ti43  1  -0.038615  -0.001709  0.643619  1
  Ti  Ti44  1  0.157932  0.468414  0.691754  1
  Ti  Ti45  1  0.204935  0.954853  0.699838  1
  Ti  Ti46  1  0.671693  0.466287  0.691178  1
  Ti  Ti47  1  0.457272  0.866860  0.686378  1
  Ti  Ti48  1  0.424699  0.378117  0.675148  1
  Ti  Ti49  1  0.420687  0.209366  0.751365  1
  Ti  Ti50  1  0.500662  0.699202  0.757984  1
  Ti  Ti51  1  0.849717  0.147451  0.753395  1
  Ti  Ti52  1  -0.023810  0.654392  0.749445  1
  Ti  Ti53  1  -0.049899  0.033451  0.778562  1
  Ti  Ti54  1  0.935555  0.542985  0.769857  1
  Ti  Ti55  1  0.721462  0.956124  0.700614  1
  Ti  Ti56  1  0.911499  0.443266  0.751078  1
  Ti  Ti57  1  0.467372  0.914307  0.753503  1
  Ti  Ti58  1  0.409296  0.424248  0.743925  1
  Ti  Ti59  1  0.468640  0.814916  0.758067  1
  Ti  Ti60  1  0.432802  0.324215  0.745952  1
  Ti  Ti61  1  0.499186  0.165774  0.811100  1
  Ti  Ti62  1  0.421891  0.666765  0.817194  1
  Ti  Ti63  1  0.042400  0.124041  0.810048  1
  Ti  Ti64  1  0.907235  0.623159  0.813620  1
  Ti  Ti65  1  -0.034930  -0.031761  0.836167  1
  Ti  Ti66  1  0.928092  0.468985  0.822852  1
  Ti  Ti67  1  -0.032043  0.934007  0.761003  1
  Ti  Ti68  1  0.194912  0.388290  0.804512  1
  Ti  Ti69  1  0.230388  0.884032  0.814653  1
  Ti  Ti70  1  0.648721  0.387421  0.804304  1
  Ti  Ti71  1  0.465958  0.784420  0.828921  1
  Ti  Ti72  1  0.442989  0.286510  0.817971  1
  Ti  Ti73  1  0.438431  0.155073  0.873508  1
  Ti  Ti74  1  0.474007  0.655861  0.880125  1
  Ti  Ti75  1  0.934079  0.090762  0.865613  1
  Ti  Ti76  1  0.937945  0.591385  0.873052  1
  Ti  Ti77  1  -0.036628  0.887636  0.879776  1
  Ti  Ti78  1  0.930652  0.477796  0.896662  1
  Ti  Ti79  1  0.700646  0.883991  0.814413  1
  Ti  Ti80  1  0.919448  0.381237  0.867321  1
  Ti  Ti81  1  0.464132  0.865831  0.877773  1
  Ti  Ti82  1  0.423495  0.368772  0.868086  1
  Ti  Ti83  1  0.460327  0.770779  0.905586  1
  Ti  Ti84  1  0.459392  0.272321  0.893907  1
  Nb  Nb85  1  -0.047366  0.914790  0.520532  1
  Nb  Nb86  1  0.928603  0.412070  0.515416  1
  Nb  Nb87  1  0.428231  0.175869  0.516113  1
  Nb  Nb88  1  0.425818  0.674227  0.505414  1
  Nb  Nb89  1  -0.044263  0.895423  0.579927  1
  Nb  Nb90  1  0.913351  0.410100  0.576942  1
  Nb  Nb91  1  0.445987  0.160150  0.576871  1
  Nb  Nb92  1  0.420423  0.664723  0.566578  1
  Nb  Nb93  1  -0.054547  0.864850  0.640710  1
  Nb  Nb94  1  0.921196  0.372652  0.635369  1
  Nb  Nb95  1  0.462739  0.117190  0.634060  1
  Nb  Nb96  1  0.407322  0.628603  0.626535  1
  Nb  Nb97  1  -0.044584  0.824732  0.698314  1
  Nb  Nb98  1  0.932950  0.333169  0.692834  1
  Nb  Nb99  1  0.449790  0.080172  0.692614  1
  Nb  Nb100  1  0.430377  0.596503  0.685879  1
  Nb  Nb101  1  -0.024995  0.793850  0.757958  1
  Nb  Nb102  1  0.923484  0.302245  0.752741  1
  Nb  Nb103  1  0.447304  0.053479  0.753395  1
  Nb  Nb104  1  0.440801  0.560171  0.744827  1
  Nb  Nb105  1  -0.038303  0.759642  0.818497  1
  Nb  Nb106  1  -0.049111  0.257024  0.809098  1
  Nb  Nb107  1  0.468758  0.015004  0.811351  1
  Nb  Nb108  1  0.426880  0.524868  0.804574  1
  Nb  Nb109  1  -0.038504  0.744637  0.878990  1
  Nb  Nb110  1  -0.048133  0.245850  0.870199  1
  Nb  Nb111  1  0.455826  0.004183  0.872096  1
  Nb  Nb112  1  0.430095  0.505800  0.864150  1
