# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72442766
_cell_length_b   11.83598192
_cell_length_c   38.64899464
_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   'Ti48 Nb16'
_cell_volume   2618.63257476
_cell_formula_units_Z   16
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  0.207531  0.530790  0.420038  1
  Ti  Ti2  1  0.692471  0.529693  0.421502  1
  Ti  Ti3  1  -0.045726  0.333627  0.424503  1
  Ti  Ti4  1  -0.060076  0.079370  0.424982  1
  Ti  Ti5  1  0.384442  0.950037  0.423319  1
  Ti  Ti6  1  0.444804  0.722674  0.399828  1
  Ti  Ti7  1  0.446409  0.499864  0.476541  1
  Ti  Ti8  1  -0.042854  0.464928  0.476656  1
  Ti  Ti9  1  -0.051718  0.261884  0.494145  1
  Ti  Ti10  1  -0.008341  0.035055  0.480902  1
  Ti  Ti11  1  0.534636  0.938841  0.477335  1
  Ti  Ti12  1  0.450001  0.705309  0.465531  1
  Ti  Ti13  1  0.226924  0.409476  0.530179  1
  Ti  Ti14  1  0.681761  0.420759  0.528203  1
  Ti  Ti15  1  0.933098  0.263338  0.558571  1
  Ti  Ti16  1  -0.063016  0.991187  0.538396  1
  Ti  Ti17  1  0.385465  0.858891  0.525762  1
  Ti  Ti18  1  0.462975  0.622003  0.526719  1
  Ti  Ti19  1  0.485073  0.363214  0.583018  1
  Ti  Ti20  1  -0.027537  0.180827  0.609540  1
  Ti  Ti21  1  -0.032809  0.899630  0.591065  1
  Ti  Ti22  1  0.236787  0.751990  0.616126  1
  Ti  Ti23  1  0.556440  0.794198  0.574662  1
  Ti  Ti24  1  0.480850  0.581249  0.592451  1
  Ti  Ti25  1  0.458154  0.305301  0.637966  1
  Ti  Ti26  1  -0.018903  0.120490  0.664637  1
  Ti  Ti27  1  -0.020922  0.901523  0.654899  1
  Ti  Ti28  1  0.062463  0.688787  0.675155  1
  Ti  Ti29  1  0.735122  0.728471  0.633581  1
  Ti  Ti30  1  0.462763  0.580278  0.657114  1
  Ti  Ti31  1  0.180408  0.066268  0.719804  1
  Ti  Ti32  1  0.724272  0.076972  0.717860  1
  Ti  Ti33  1  -0.041223  0.865249  0.720602  1
  Ti  Ti34  1  0.857365  0.626284  0.721252  1
  Ti  Ti35  1  0.420267  0.494892  0.710847  1
  Ti  Ti36  1  0.430284  0.222055  0.688899  1
  Ti  Ti37  1  0.456348  0.025438  0.771180  1
  Ti  Ti38  1  -0.055334  0.985350  0.771490  1
  Ti  Ti39  1  -0.054490  0.775482  0.780846  1
  Ti  Ti40  1  0.056776  0.548788  0.766391  1
  Ti  Ti41  1  0.510914  0.456115  0.767476  1
  Ti  Ti42  1  0.447728  0.229202  0.753455  1
  Ti  Ti43  1  0.190433  0.961923  0.826430  1
  Ti  Ti44  1  0.706556  0.960482  0.827954  1
  Ti  Ti45  1  -0.057309  0.768504  0.846920  1
  Ti  Ti46  1  0.880672  0.542583  0.819791  1
  Ti  Ti47  1  0.434156  0.409963  0.822403  1
  Ti  Ti48  1  0.454475  0.155794  0.823575  1
  Nb  Nb49  1  -0.058782  0.767884  0.443627  1
  Nb  Nb50  1  0.454680  0.258342  0.431918  1
  Nb  Nb51  1  -0.040808  0.731091  0.499487  1
  Nb  Nb52  1  0.454069  0.207169  0.486438  1
  Nb  Nb53  1  -0.030996  0.635754  0.550286  1
  Nb  Nb54  1  0.445069  0.128913  0.542021  1
  Nb  Nb55  1  -0.013200  0.515543  0.598297  1
  Nb  Nb56  1  0.463995  0.058208  0.596403  1
  Nb  Nb57  1  -0.047365  0.427717  0.650769  1
  Nb  Nb58  1  0.485684  0.970965  0.649163  1
  Nb  Nb59  1  -0.060041  0.356875  0.704871  1
  Nb  Nb60  1  0.464162  0.850295  0.697158  1
  Nb  Nb61  1  -0.045011  0.279302  0.760709  1
  Nb  Nb62  1  0.455175  0.759864  0.749056  1
  Nb  Nb63  1  -0.043198  0.233742  0.815540  1
  Nb  Nb64  1  0.438383  0.723120  0.804864  1
