# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.26220848
_cell_length_b   5.40597165
_cell_length_c   48.11216456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.24561445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti81
_cell_volume   3147.88111447
_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  0.110886  0.643189  0.286841  1
  Ti  Ti2  1  0.468535  0.357279  0.299775  1
  Ti  Ti3  1  0.787498  0.116103  0.312864  1
  Ti  Ti4  1  0.244232  0.360837  0.316255  1
  Ti  Ti5  1  0.554621  0.885029  0.292101  1
  Ti  Ti6  1  0.898669  0.615138  0.304695  1
  Ti  Ti7  1  0.335298  0.868867  0.307761  1
  Ti  Ti8  1  0.683573  0.613584  0.323673  1
  Ti  Ti9  1  0.013845  0.113120  0.294540  1
  Ti  Ti10  1  0.134912  0.902413  0.334437  1
  Ti  Ti11  1  0.474858  0.661281  0.346103  1
  Ti  Ti12  1  0.819739  0.413842  0.363036  1
  Ti  Ti13  1  0.263989  0.654202  0.367539  1
  Ti  Ti14  1  0.584814  0.143939  0.339759  1
  Ti  Ti15  1  0.922834  0.918763  0.351591  1
  Ti  Ti16  1  0.369930  0.160093  0.357584  1
  Ti  Ti17  1  0.713342  0.909139  0.373685  1
  Ti  Ti18  1  0.036348  0.408467  0.341244  1
  Ti  Ti19  1  0.156794  0.180677  0.382135  1
  Ti  Ti20  1  0.498736  0.930005  0.397518  1
  Ti  Ti21  1  0.834054  0.686061  0.414402  1
  Ti  Ti22  1  0.282509  0.935345  0.418550  1
  Ti  Ti23  1  0.601347  0.435383  0.386731  1
  Ti  Ti24  1  0.942839  0.179489  0.403274  1
  Ti  Ti25  1  0.387678  0.434990  0.408829  1
  Ti  Ti26  1  0.727092  0.190399  0.424157  1
  Ti  Ti27  1  0.047966  0.681224  0.391908  1
  Ti  Ti28  1  0.174392  0.453593  0.431894  1
  Ti  Ti29  1  0.515454  0.207837  0.447909  1
  Ti  Ti30  1  0.853884  0.967537  0.464421  1
  Ti  Ti31  1  0.301087  0.215935  0.469527  1
  Ti  Ti32  1  0.621690  0.702613  0.437661  1
  Ti  Ti33  1  0.961490  0.461449  0.453385  1
  Ti  Ti34  1  0.407240  0.714796  0.459143  1
  Ti  Ti35  1  0.748599  0.468190  0.475356  1
  Ti  Ti36  1  0.070200  0.955337  0.442796  1
  Ti  Ti37  1  0.194918  0.727842  0.482338  1
  Ti  Ti38  1  0.534831  0.484953  0.498211  1
  Ti  Ti39  1  0.873787  0.242067  0.515088  1
  Ti  Ti40  1  0.321016  0.493662  0.520264  1
  Ti  Ti41  1  0.640255  0.982356  0.487637  1
  Ti  Ti42  1  0.980635  0.738009  0.503951  1
  Ti  Ti43  1  0.426440  0.991065  0.509690  1
  Ti  Ti44  1  0.766352  0.748176  0.525564  1
  Ti  Ti45  1  0.087484  0.233950  0.492813  1
  Ti  Ti46  1  0.212672  0.007828  0.532546  1
  Ti  Ti47  1  0.554031  0.761222  0.548758  1
  Ti  Ti48  1  0.891071  0.520681  0.565105  1
  Ti  Ti49  1  0.339581  0.773404  0.570240  1
  Ti  Ti50  1  0.660184  0.260082  0.538374  1
  Ti  Ti51  1  -0.000219  0.014568  0.554517  1
  Ti  Ti52  1  0.445817  0.268180  0.559993  1
  Ti  Ti53  1  0.786879  0.022424  0.576008  1
  Ti  Ti54  1  0.107387  0.508481  0.543480  1
  Ti  Ti55  1  0.234178  0.285619  0.583744  1
  Ti  Ti56  1  0.573593  0.041028  0.599073  1
  Ti  Ti57  1  0.913305  0.794793  0.615993  1
  Ti  Ti58  1  0.359923  0.040635  0.621171  1
  Ti  Ti59  1  0.678762  0.540672  0.589351  1
  Ti  Ti60  1  0.018432  0.296529  0.604627  1
  Ti  Ti61  1  0.462534  0.546013  0.610384  1
  Ti  Ti62  1  0.804477  0.295341  0.625767  1
  Ti  Ti63  1  0.127216  0.789956  0.593499  1
  Ti  Ti64  1  0.247929  0.566878  0.634216  1
  Ti  Ti65  1  0.591341  0.315924  0.650317  1
  Ti  Ti66  1  0.924922  0.067550  0.666657  1
  Ti  Ti67  1  0.376456  0.332078  0.668143  1
  Ti  Ti68  1  0.697282  0.821815  0.640362  1
  Ti  Ti69  1  0.038437  0.557254  0.656310  1
  Ti  Ti70  1  0.486413  0.814737  0.661798  1
  Ti  Ti71  1  0.826359  0.573604  0.673464  1
  Ti  Ti72  1  0.141532  0.062176  0.644866  1
  Ti  Ti73  1  0.277698  0.862434  0.684228  1
  Ti  Ti74  1  0.625973  0.607150  0.700140  1
  Ti  Ti75  1  0.947426  0.362898  0.713361  1
  Ti  Ti76  1  0.406650  0.590988  0.715800  1
  Ti  Ti77  1  0.717039  0.115180  0.691646  1
  Ti  Ti78  1  0.062602  0.860880  0.703207  1
  Ti  Ti79  1  0.492736  0.118739  0.708127  1
  Ti  Ti80  1  0.850385  0.832829  0.721061  1
  Ti  Ti81  1  0.173773  0.359915  0.695038  1
