# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89863764
_cell_length_b   9.73554487
_cell_length_c   47.18226497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.76664888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti81
_cell_volume   3308.48806424
_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  0.151224  0.615198  0.292369  1
  Ti  Ti2  1  0.024710  0.922497  0.300655  1
  Ti  Ti3  1  0.877115  0.222657  0.320516  1
  Ti  Ti4  1  0.431508  0.729081  0.292743  1
  Ti  Ti5  1  0.304881  0.026325  0.309846  1
  Ti  Ti6  1  0.149627  0.344998  0.320111  1
  Ti  Ti7  1  0.747827  0.806252  0.300192  1
  Ti  Ti8  1  0.590262  0.124644  0.310845  1
  Ti  Ti9  1  0.444938  0.432332  0.328114  1
  Ti  Ti10  1  0.722217  0.542136  0.327648  1
  Ti  Ti11  1  0.552056  0.837684  0.350428  1
  Ti  Ti12  1  0.395328  0.154456  0.361763  1
  Ti  Ti13  1  0.990844  0.637667  0.343271  1
  Ti  Ti14  1  0.832981  0.947896  0.351610  1
  Ti  Ti15  1  0.681002  0.250469  0.371112  1
  Ti  Ti16  1  0.263168  0.743187  0.342580  1
  Ti  Ti17  1  0.120653  0.043110  0.361245  1
  Ti  Ti18  1  0.959705  0.361759  0.372494  1
  Ti  Ti19  1  0.254140  0.456159  0.380988  1
  Ti  Ti20  1  0.085653  0.774750  0.395998  1
  Ti  Ti21  1  0.936143  0.082255  0.413498  1
  Ti  Ti22  1  0.533938  0.565109  0.381800  1
  Ti  Ti23  1  0.374389  0.870857  0.403518  1
  Ti  Ti24  1  0.217561  0.187383  0.416118  1
  Ti  Ti25  1  0.805826  0.667637  0.393532  1
  Ti  Ti26  1  0.651826  0.982065  0.405260  1
  Ti  Ti27  1  0.502169  0.286591  0.424048  1
  Ti  Ti28  1  0.780027  0.395875  0.427155  1
  Ti  Ti29  1  0.626861  0.701751  0.445583  1
  Ti  Ti30  1  0.471897  0.013277  0.459465  1
  Ti  Ti31  1  0.067591  0.494743  0.433787  1
  Ti  Ti32  1  0.903143  0.808702  0.449509  1
  Ti  Ti33  1  0.754012  0.116195  0.466023  1
  Ti  Ti34  1  0.350781  0.598863  0.436822  1
  Ti  Ti35  1  0.188777  0.907986  0.455729  1
  Ti  Ti36  1  0.035224  0.220347  0.470224  1
  Ti  Ti37  1  0.318020  0.322255  0.476289  1
  Ti  Ti38  1  0.165998  0.633192  0.490971  1
  Ti  Ti39  1  1.005455  0.944229  0.508233  1
  Ti  Ti40  1  0.599198  0.427241  0.481328  1
  Ti  Ti41  1  0.444597  0.736894  0.497339  1
  Ti  Ti42  1  0.289997  0.046547  0.513350  1
  Ti  Ti43  1  0.883740  0.529559  0.486445  1
  Ti  Ti44  1  0.723196  0.840596  0.503707  1
  Ti  Ti45  1  0.571174  0.151533  0.518389  1
  Ti  Ti46  1  0.853970  0.253441  0.524454  1
  Ti  Ti47  1  0.700417  0.565802  0.538949  1
  Ti  Ti48  1  0.538413  0.874925  0.557856  1
  Ti  Ti49  1  0.135182  0.357593  0.528655  1
  Ti  Ti50  1  0.986051  0.665086  0.545169  1
  Ti  Ti51  1  0.821604  0.979045  0.560891  1
  Ti  Ti52  1  0.417297  0.460511  0.535213  1
  Ti  Ti53  1  0.262333  0.772037  0.549095  1
  Ti  Ti54  1  0.109168  0.077913  0.567523  1
  Ti  Ti55  1  0.387025  0.187197  0.570630  1
  Ti  Ti56  1  0.237368  0.491723  0.589418  1
  Ti  Ti57  1  0.083369  0.806151  0.601146  1
  Ti  Ti58  1  0.671633  0.286405  0.578560  1
  Ti  Ti59  1  0.514806  0.602931  0.591160  1
  Ti  Ti60  1  0.355256  0.908679  0.612878  1
  Ti  Ti61  1  0.953051  0.391533  0.581180  1
  Ti  Ti62  1  0.803542  0.699038  0.598680  1
  Ti  Ti63  1  0.635054  0.017629  0.613690  1
  Ti  Ti64  1  0.929489  0.112029  0.622184  1
  Ti  Ti65  1  0.768541  0.430678  0.633433  1
  Ti  Ti66  1  0.626026  0.730601  0.652097  1
  Ti  Ti67  1  0.208192  0.223319  0.623566  1
  Ti  Ti68  1  0.056213  0.525892  0.643067  1
  Ti  Ti69  1  0.898350  0.836121  0.651407  1
  Ti  Ti70  1  0.493866  0.319332  0.632915  1
  Ti  Ti71  1  0.337138  0.636104  0.644250  1
  Ti  Ti72  1  0.166977  0.931652  0.667030  1
  Ti  Ti73  1  0.444256  0.041456  0.666564  1
  Ti  Ti74  1  0.298932  0.349144  0.683833  1
  Ti  Ti75  1  0.141368  0.667536  0.694486  1
  Ti  Ti76  1  0.739567  0.128790  0.674566  1
  Ti  Ti77  1  0.584313  0.447463  0.684832  1
  Ti  Ti78  1  0.457686  0.744707  0.701935  1
  Ti  Ti79  1  0.012080  0.251131  0.674162  1
  Ti  Ti80  1  0.864485  0.551291  0.694023  1
  Ti  Ti81  1  0.737971  0.858590  0.702309  1
