# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59207845
_cell_length_b   14.41542187
_cell_length_c   56.50758926
_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   'Ti54 Nb18'
_cell_volume   2926.03791087
_cell_formula_units_Z   18
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  0.972697  0.156145  0.307878  1
  Ti  Ti2  1  0.509886  0.878947  0.225470  1
  Ti  Ti3  1  0.450951  0.436814  0.271654  1
  Ti  Ti4  1  0.475515  0.389831  0.231593  1
  Ti  Ti5  1  0.459174  0.890054  0.274353  1
  Ti  Ti6  1  0.466865  0.676830  0.247097  1
  Ti  Ti7  1  0.963747  0.929621  0.306853  1
  Ti  Ti8  1  0.974909  0.804145  0.250408  1
  Ti  Ti9  1  0.955968  0.528910  0.248557  1
  Ti  Ti10  1  0.480134  0.051530  0.318036  1
  Ti  Ti11  1  0.404192  0.681236  0.359091  1
  Ti  Ti12  1  0.307182  0.106225  0.391854  1
  Ti  Ti13  1  0.457470  0.270712  0.294795  1
  Ti  Ti14  1  0.886360  0.802500  0.348168  1
  Ti  Ti15  1  0.420667  0.474310  0.323446  1
  Ti  Ti16  1  0.379897  0.918445  0.346171  1
  Ti  Ti17  1  0.915305  0.551588  0.350252  1
  Ti  Ti18  1  0.942681  0.384701  0.299877  1
  Ti  Ti19  1  0.735489  0.731809  0.449260  1
  Ti  Ti20  1  0.402396  0.538225  0.382290  1
  Ti  Ti21  1  0.767921  0.080941  0.425687  1
  Ti  Ti22  1  0.850109  0.034879  0.361625  1
  Ti  Ti23  1  0.273763  0.633135  0.424687  1
  Ti  Ti24  1  0.305956  0.375078  0.403092  1
  Ti  Ti25  1  0.217686  0.832458  0.468019  1
  Ti  Ti26  1  0.831058  0.503697  0.415224  1
  Ti  Ti27  1  0.796493  0.229377  0.404560  1
  Ti  Ti28  1  0.647989  0.797630  0.502225  1
  Ti  Ti29  1  0.400828  0.480265  0.449977  1
  Ti  Ti30  1  0.716431  0.175395  0.478570  1
  Ti  Ti31  1  0.733747  0.945178  0.459654  1
  Ti  Ti32  1  0.160961  0.486747  0.530603  1
  Ti  Ti33  1  0.206716  0.269665  0.506019  1
  Ti  Ti34  1  0.131240  0.777736  0.533424  1
  Ti  Ti35  1  0.677303  0.405708  0.496649  1
  Ti  Ti36  1  0.241997  0.071945  0.457081  1
  Ti  Ti37  1  0.633959  0.640935  0.526795  1
  Ti  Ti38  1  0.647610  0.334585  0.539007  1
  Ti  Ti39  1  0.553539  0.925710  0.607588  1
  Ti  Ti40  1  0.594231  0.877455  0.558975  1
  Ti  Ti41  1  0.674185  0.439020  0.599065  1
  Ti  Ti42  1  0.563576  0.101618  0.566773  1
  Ti  Ti43  1  0.194558  0.515770  0.624301  1
  Ti  Ti44  1  0.183121  0.382059  0.571239  1
  Ti  Ti45  1  1.060411  -0.016080  0.576892  1
  Ti  Ti46  1  0.728439  0.401770  0.641932  1
  Ti  Ti47  1  1.071138  0.213355  0.554677  1
  Ti  Ti48  1  0.498381  0.809639  0.658153  1
  Ti  Ti49  1  0.647535  0.655765  0.633118  1
  Ti  Ti50  1  0.823391  0.213129  0.671885  1
  Ti  Ti51  1  0.918698  -0.031789  0.645663  1
  Ti  Ti52  1  0.282178  0.339415  0.669313  1
  Ti  Ti53  1  0.372059  0.080642  0.666837  1
  Ti  Ti54  1  0.083021  0.797151  0.625019  1
  Nb  Nb55  1  0.948746  0.164527  0.254296  1
  Nb  Nb56  1  0.445876  0.065632  0.258306  1
  Nb  Nb57  1  1.049492  0.626260  0.207276  1
  Nb  Nb58  1  0.283055  0.236765  0.351156  1
  Nb  Nb59  1  0.904251  0.724302  0.304008  1
  Nb  Nb60  1  0.404734  0.632364  0.296930  1
  Nb  Nb61  1  0.585833  0.899838  0.407294  1
  Nb  Nb62  1  0.086842  0.803962  0.400524  1
  Nb  Nb63  1  0.784140  0.333277  0.354706  1
  Nb  Nb64  1  0.649596  -0.020622  0.513490  1
  Nb  Nb65  1  1.045297  0.601003  0.482752  1
  Nb  Nb66  1  0.106215  0.298160  0.448461  1
  Nb  Nb67  1  0.150771  0.706033  0.582869  1
  Nb  Nb68  1  0.656543  0.609572  0.575059  1
  Nb  Nb69  1  0.148507  0.074805  0.517282  1
  Nb  Nb70  1  0.911785  0.571263  0.672768  1
  Nb  Nb71  1  0.766747  0.242861  0.612096  1
  Nb  Nb72  1  0.267305  0.149846  0.616374  1
