# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00874149
_cell_length_b   9.77432880
_cell_length_c   47.33462640
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   114.20689362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti81
_cell_volume   3379.54878791
_cell_formula_units_Z   81
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  0.807415  0.619477  0.290305  1
  Ti  Ti2  1  0.935814  0.926253  0.308564  1
  Ti  Ti3  1  0.086517  0.250039  0.315126  1
  Ti  Ti4  1  0.210871  0.809955  0.297562  1
  Ti  Ti5  1  0.356786  0.124006  0.316470  1
  Ti  Ti6  1  0.506916  0.447786  0.324566  1
  Ti  Ti7  1  0.522938  0.730978  0.297374  1
  Ti  Ti8  1  0.662569  0.049993  0.306431  1
  Ti  Ti9  1  0.807540  0.356035  0.326538  1
  Ti  Ti10  1  0.234082  0.552509  0.336351  1
  Ti  Ti11  1  0.410169  0.868574  0.347595  1
  Ti  Ti12  1  0.553360  0.164017  0.368772  1
  Ti  Ti13  1  0.677901  0.748200  0.349999  1
  Ti  Ti14  1  0.843468  0.074114  0.357966  1
  Ti  Ti15  1  0.988183  0.373965  0.379996  1
  Ti  Ti16  1  0.970637  0.668767  0.342076  1
  Ti  Ti17  1  0.125314  0.963277  0.360920  1
  Ti  Ti18  1  0.270510  0.277357  0.367225  1
  Ti  Ti19  1  0.698246  0.478021  0.377782  1
  Ti  Ti20  1  0.868948  0.779275  0.401947  1
  Ti  Ti21  1  0.025240  0.102447  0.410428  1
  Ti  Ti22  1  0.162756  0.695510  0.390744  1
  Ti  Ti23  1  0.307439  0.989675  0.413100  1
  Ti  Ti24  1  0.453740  0.305262  0.419862  1
  Ti  Ti25  1  0.416668  0.570208  0.390335  1
  Ti  Ti26  1  0.590212  0.893372  0.399873  1
  Ti  Ti27  1  0.734315  0.191029  0.422390  1
  Ti  Ti28  1  0.169504  0.398179  0.433692  1
  Ti  Ti29  1  0.337186  0.719414  0.442230  1
  Ti  Ti30  1  0.485067  0.014459  0.465777  1
  Ti  Ti31  1  0.604112  0.600651  0.443093  1
  Ti  Ti32  1  0.772504  0.922479  0.452340  1
  Ti  Ti33  1  0.916469  0.218415  0.475883  1
  Ti  Ti34  1  0.893810  0.513232  0.430509  1
  Ti  Ti35  1  0.052160  0.810467  0.455335  1
  Ti  Ti36  1  0.207885  0.131350  0.462980  1
  Ti  Ti37  1  0.638815  0.334390  0.472144  1
  Ti  Ti38  1  0.785150  0.628746  0.495910  1
  Ti  Ti39  1  0.955326  0.952123  0.505332  1
  Ti  Ti40  1  0.078364  0.542797  0.483854  1
  Ti  Ti41  1  0.235124  0.839723  0.508929  1
  Ti  Ti42  1  0.391114  0.160808  0.515522  1
  Ti  Ti43  1  0.354119  0.426591  0.486671  1
  Ti  Ti44  1  0.515186  0.746324  0.494032  1
  Ti  Ti45  1  0.663484  0.040211  0.518556  1
  Ti  Ti46  1  0.100835  0.248260  0.529098  1
  Ti  Ti47  1  0.262557  0.573196  0.537069  1
  Ti  Ti48  1  0.419456  0.869344  0.562780  1
  Ti  Ti49  1  0.535721  0.454276  0.539724  1
  Ti  Ti50  1  0.692819  0.772985  0.546135  1
  Ti  Ti51  1  0.844162  0.066702  0.571234  1
  Ti  Ti52  1  0.819085  0.361258  0.524858  1
  Ti  Ti53  1  0.964490  0.656034  0.548493  1
  Ti  Ti54  1  0.140565  0.982040  0.558562  1
  Ti  Ti55  1  0.573054  0.189193  0.568380  1
  Ti  Ti56  1  0.717724  0.482213  0.592625  1
  Ti  Ti57  1  0.871766  0.799795  0.598213  1
  Ti  Ti58  1  0.999239  0.387563  0.577603  1
  Ti  Ti59  1  0.142925  0.682166  0.600711  1
  Ti  Ti60  1  0.327392  0.011787  0.612312  1
  Ti  Ti61  1  0.284868  0.277728  0.582276  1
  Ti  Ti62  1  0.446079  0.602897  0.590218  1
  Ti  Ti63  1  0.607311  0.898684  0.616606  1
  Ti  Ti64  1  0.027578  0.094179  0.623884  1
  Ti  Ti65  1  0.181716  0.415225  0.630310  1
  Ti  Ti66  1  0.319224  0.708588  0.652589  1
  Ti  Ti67  1  0.470700  0.308492  0.635153  1
  Ti  Ti68  1  0.628297  0.634123  0.643459  1
  Ti  Ti69  1  0.803025  0.930067  0.670407  1
  Ti  Ti70  1  0.754637  0.216366  0.621418  1
  Ti  Ti71  1  0.897370  0.507735  0.645522  1
  Ti  Ti72  1  0.051543  0.824768  0.649783  1
  Ti  Ti73  1  0.515306  0.031864  0.665863  1
  Ti  Ti74  1  0.649682  0.332708  0.687835  1
  Ti  Ti75  1  0.810995  0.656589  0.695272  1
  Ti  Ti76  1  0.942825  0.245457  0.673826  1
  Ti  Ti77  1  0.085600  0.537574  0.697348  1
  Ti  Ti78  1  0.217732  0.852465  0.702337  1
  Ti  Ti79  1  0.218111  0.120395  0.675944  1
  Ti  Ti80  1  0.366923  0.443616  0.683022  1
  Ti  Ti81  1  0.502672  0.743763  0.702694  1
