# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81184152
_cell_length_b   11.24666135
_cell_length_c   51.04895271
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.47292730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti72 Nb24'
_cell_volume   4322.46267935
_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  0.644370  0.079964  0.286410  1
  Ti  Ti2  1  0.459931  0.091005  0.325793  1
  Ti  Ti3  1  0.885691  -0.003000  0.277571  1
  Ti  Ti4  1  0.828032  -0.005179  0.329299  1
  Ti  Ti5  1  0.659588  0.776639  0.273076  1
  Ti  Ti6  1  0.548889  0.863698  0.312552  1
  Ti  Ti7  1  0.426578  0.508075  0.331530  1
  Ti  Ti8  1  0.648871  0.546422  0.289161  1
  Ti  Ti9  1  0.100412  0.536698  0.330471  1
  Ti  Ti10  1  0.349623  0.616775  0.293052  1
  Ti  Ti11  1  0.964593  0.509188  0.283994  1
  Ti  Ti12  1  0.666254  0.312979  0.294145  1
  Ti  Ti13  1  0.204692  0.009746  0.352173  1
  Ti  Ti14  1  0.940458  0.974610  0.380632  1
  Ti  Ti15  1  0.528604  0.934438  0.360859  1
  Ti  Ti16  1  0.249227  0.856009  0.386236  1
  Ti  Ti17  1  0.331607  0.724551  0.344755  1
  Ti  Ti18  1  0.077795  0.641970  0.376823  1
  Ti  Ti19  1  0.862558  0.464745  0.386530  1
  Ti  Ti20  1  0.199785  0.447294  0.370043  1
  Ti  Ti21  1  0.481893  0.385834  0.390251  1
  Ti  Ti22  1  0.759436  0.457226  0.333182  1
  Ti  Ti23  1  0.474899  0.308545  0.343901  1
  Ti  Ti24  1  0.221030  0.199424  0.371788  1
  Ti  Ti25  1  0.676752  0.907831  0.411561  1
  Ti  Ti26  1  0.445259  0.873222  0.451332  1
  Ti  Ti27  1  0.959517  0.784937  0.413478  1
  Ti  Ti28  1  0.775602  0.789532  0.453237  1
  Ti  Ti29  1  0.731032  0.469818  0.430997  1
  Ti  Ti30  1  0.609978  0.583287  0.473087  1
  Ti  Ti31  1  0.202430  0.324301  0.475949  1
  Ti  Ti32  1  0.424372  0.378870  0.444846  1
  Ti  Ti33  1  0.653708  0.272338  0.465417  1
  Ti  Ti34  1  0.139939  0.326060  0.408385  1
  Ti  Ti35  1  0.929426  0.285570  0.444088  1
  Ti  Ti36  1  0.759025  0.040208  0.453546  1
  Ti  Ti37  1  0.963246  0.663932  0.497932  1
  Ti  Ti38  1  0.791107  0.656794  0.539081  1
  Ti  Ti39  1  0.298027  0.569486  0.498010  1
  Ti  Ti40  1  0.065402  0.536760  0.537377  1
  Ti  Ti41  1  0.967185  0.411352  0.495460  1
  Ti  Ti42  1  0.693692  0.132103  0.536121  1
  Ti  Ti43  1  0.358772  0.075706  0.534582  1
  Ti  Ti44  1  0.889982  0.166921  0.494722  1
  Ti  Ti45  1  0.197412  0.100089  0.492994  1
  Ti  Ti46  1  0.501123  0.078228  0.485756  1
  Ti  Ti47  1  0.149464  0.860555  0.479565  1
  Ti  Ti48  1  1.015207  0.965934  0.523795  1
  Ti  Ti49  1  0.505843  0.586427  0.568704  1
  Ti  Ti50  1  0.204695  0.529036  0.587973  1
  Ti  Ti51  1  0.819239  0.476268  0.572723  1
  Ti  Ti52  1  0.546106  0.418749  0.599805  1
  Ti  Ti53  1  0.536450  0.230187  0.576636  1
  Ti  Ti54  1  0.296964  0.196881  0.616772  1
  Ti  Ti55  1  1.016370  0.004561  0.620867  1
  Ti  Ti56  1  0.248889  0.061722  0.580200  1
  Ti  Ti57  1  0.558757  0.008618  0.576919  1
  Ti  Ti58  1  0.888258  -0.015036  0.566806  1
  Ti  Ti59  1  0.675770  0.802043  0.573107  1
  Ti  Ti60  1  0.424737  0.732721  0.607377  1
  Ti  Ti61  1  0.935823  0.457296  0.623816  1
  Ti  Ti62  1  0.877234  0.457697  0.674880  1
  Ti  Ti63  1  0.270766  0.404697  0.624379  1
  Ti  Ti64  1  0.120839  0.376928  0.667646  1
  Ti  Ti65  1  0.081452  0.144044  0.661465  1
  Ti  Ti66  1  0.791124  0.938097  0.665600  1
  Ti  Ti67  1  0.420355  0.839529  0.658968  1
  Ti  Ti68  1  0.663984  0.919557  0.616768  1
  Ti  Ti69  1  0.120358  0.911563  0.662836  1
  Ti  Ti70  1  0.343723  0.954094  0.620888  1
  Ti  Ti71  1  0.200772  0.608862  0.640571  1
  Ti  Ti72  1  0.097422  0.682128  0.680343  1
  Nb  Nb73  1  1.028352  0.260927  0.322928  1
  Nb  Nb74  1  0.217315  0.273067  0.291097  1
  Nb  Nb75  1  0.955229  0.768215  0.325609  1
  Nb  Nb76  1  0.159693  0.843969  0.295515  1
  Nb  Nb77  1  0.668531  0.172126  0.395232  1
  Nb  Nb78  1  0.825144  0.224033  0.357906  1
  Nb  Nb79  1  0.550538  0.651683  0.390619  1
  Nb  Nb80  1  0.725505  0.696329  0.354350  1
  Nb  Nb81  1  0.140806  0.061354  0.436846  1
  Nb  Nb82  1  0.400753  0.108743  0.418193  1
  Nb  Nb83  1  0.090267  0.582494  0.445684  1
  Nb  Nb84  1  0.341893  0.625794  0.424625  1
  Nb  Nb85  1  0.407372  0.811969  0.527190  1
  Nb  Nb86  1  0.660045  0.862837  0.505497  1
  Nb  Nb87  1  0.348125  0.344168  0.534920  1
  Nb  Nb88  1  0.606837  0.384790  0.514466  1
  Nb  Nb89  1  1.033415  0.761017  0.597563  1
  Nb  Nb90  1  0.204279  0.799022  0.560332  1
  Nb  Nb91  1  0.937357  0.228154  0.594187  1
  Nb  Nb92  1  0.076746  0.272704  0.554936  1
  Nb  Nb93  1  0.592371  0.599041  0.654188  1
  Nb  Nb94  1  0.805095  0.685815  0.626056  1
  Nb  Nb95  1  0.544785  0.184719  0.660396  1
  Nb  Nb96  1  0.733061  0.189282  0.628643  1
