# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14987534
_cell_length_b   11.70251078
_cell_length_c   51.13008164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti72 Nb24'
_cell_volume   3586.60584174
_cell_formula_units_Z   24
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  0.791285  1.019691  0.281255  1
  Ti  Ti2  1  0.361815  0.328437  0.246104  1
  Ti  Ti3  1  0.740390  0.659706  0.283605  1
  Ti  Ti4  1  0.194584  0.937769  0.294260  1
  Ti  Ti5  1  0.902358  0.277991  0.254449  1
  Ti  Ti6  1  0.726795  0.642696  0.232635  1
  Ti  Ti7  1  0.872844  0.835985  0.260898  1
  Ti  Ti8  1  0.099054  0.101918  0.254855  1
  Ti  Ti9  1  0.722690  0.459965  0.264254  1
  Ti  Ti10  1  0.228155  0.914662  0.349217  1
  Ti  Ti11  1  0.649530  0.331136  0.303081  1
  Ti  Ti12  1  0.975310  0.452972  0.363461  1
  Ti  Ti13  1  0.012873  0.760357  0.314246  1
  Ti  Ti14  1  0.510801  0.174592  0.273090  1
  Ti  Ti15  1  0.784584  0.541641  0.323805  1
  Ti  Ti16  1  0.543825  0.836700  0.295431  1
  Ti  Ti17  1  0.459367  0.086172  0.315185  1
  Ti  Ti18  1  0.603922  0.326671  0.350452  1
  Ti  Ti19  1  0.941498  0.828510  0.397236  1
  Ti  Ti20  1  0.459879  0.132555  0.366495  1
  Ti  Ti21  1  0.568468  0.526323  0.367822  1
  Ti  Ti22  1  0.335605  0.890426  0.400582  1
  Ti  Ti23  1  0.871048  0.233677  0.383948  1
  Ti  Ti24  1  0.227406  0.537986  0.400844  1
  Ti  Ti25  1  0.022126  0.674084  0.364021  1
  Ti  Ti26  1  0.138151  0.061368  0.391624  1
  Ti  Ti27  1  0.248037  0.319887  0.382600  1
  Ti  Ti28  1  0.105983  0.702261  0.427095  1
  Ti  Ti29  1  0.983246  0.160462  0.428168  1
  Ti  Ti30  1  0.383379  0.560288  0.450762  1
  Ti  Ti31  1  0.796591  0.702622  0.465188  1
  Ti  Ti32  1  0.699589  1.021314  0.400944  1
  Ti  Ti33  1  0.621600  0.508385  0.491748  1
  Ti  Ti34  1  0.555297  0.734445  0.419141  1
  Ti  Ti35  1  0.846010  0.926468  0.436650  1
  Ti  Ti36  1  0.771085  0.327454  0.485932  1
  Ti  Ti37  1  0.790981  0.681408  0.522487  1
  Ti  Ti38  1  0.517077  0.213379  0.519817  1
  Ti  Ti39  1  0.315274  0.315105  0.485554  1
  Ti  Ti40  1  0.123121  0.807594  0.551913  1
  Ti  Ti41  1  0.910043  0.156021  0.475539  1
  Ti  Ti42  1  0.103747  0.360948  0.447672  1
  Ti  Ti43  1  0.978623  0.536155  0.464878  1
  Ti  Ti44  1  0.932296  0.897103  0.517960  1
  Ti  Ti45  1  0.156250  0.102225  0.507078  1
  Ti  Ti46  1  0.273557  0.710011  0.586202  1
  Ti  Ti47  1  0.689777  1.043129  0.512704  1
  Ti  Ti48  1  0.346591  0.431016  0.586737  1
  Ti  Ti49  1  0.934805  0.582321  0.568695  1
  Ti  Ti50  1  0.360131  1.012594  0.544251  1
  Ti  Ti51  1  0.594282  0.419513  0.541721  1
  Ti  Ti52  1  0.557794  0.614807  0.559896  1
  Ti  Ti53  1  0.544162  0.831516  0.543752  1
  Ti  Ti54  1  0.447944  0.217767  0.574512  1
  Ti  Ti55  1  0.941457  0.679810  0.678366  1
  Ti  Ti56  1  0.348739  0.950442  0.594413  1
  Ti  Ti57  1  0.748186  0.386469  0.589943  1
  Ti  Ti58  1  0.286640  0.639701  0.660666  1
  Ti  Ti59  1  0.645141  0.175054  0.614536  1
  Ti  Ti60  1  0.069319  0.301192  0.617495  1
  Ti  Ti61  1  0.116294  0.533614  0.614639  1
  Ti  Ti62  1  0.221244  0.804369  0.634617  1
  Ti  Ti63  1  0.245939  0.116878  0.620822  1
  Ti  Ti64  1  0.090533  0.506024  0.700526  1
  Ti  Ti65  1  0.962234  0.968704  0.650324  1
  Ti  Ti66  1  0.906797  0.164227  0.654545  1
  Ti  Ti67  1  0.537826  0.612115  0.701082  1
  Ti  Ti68  1  0.554927  0.979702  0.639425  1
  Ti  Ti69  1  0.971271  0.264905  0.702571  1
  Ti  Ti70  1  0.063553  0.405011  0.659325  1
  Ti  Ti71  1  0.681057  0.821499  0.675485  1
  Ti  Ti72  1  0.850351  1.043601  0.700192  1
  Nb  Nb73  1  0.308632  0.797420  0.243681  1
  Nb  Nb74  1  0.479116  0.973337  0.231551  1
  Nb  Nb75  1  0.229775  0.570933  0.274277  1
  Nb  Nb76  1  0.283603  0.528996  0.315778  1
  Nb  Nb77  1  0.979244  0.136390  0.328714  1
  Nb  Nb78  1  0.140766  0.321969  0.312936  1
  Nb  Nb79  1  0.534871  0.761700  0.351991  1
  Nb  Nb80  1  0.771484  0.945556  0.346057  1
  Nb  Nb81  1  0.531732  0.272624  0.430115  1
  Nb  Nb82  1  0.707623  0.452444  0.417657  1
  Nb  Nb83  1  0.201661  0.920162  0.469504  1
  Nb  Nb84  1  0.421656  0.081367  0.447842  1
  Nb  Nb85  1  0.285246  0.705967  0.499304  1
  Nb  Nb86  1  0.514147  0.862893  0.475831  1
  Nb  Nb87  1  0.043392  0.344708  0.538550  1
  Nb  Nb88  1  0.170654  0.523860  0.520812  1
  Nb  Nb89  1  0.863415  0.989709  0.580732  1
  Nb  Nb90  1  0.957868  0.171663  0.561880  1
  Nb  Nb91  1  0.681224  0.637934  0.622864  1
  Nb  Nb92  1  0.775596  0.813188  0.602068  1
  Nb  Nb93  1  0.608971  0.457205  0.642473  1
  Nb  Nb94  1  0.498306  0.306694  0.669826  1
  Nb  Nb95  1  0.294275  0.923939  0.696999  1
  Nb  Nb96  1  0.389062  0.111428  0.683392  1
