# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62674637
_cell_length_b   4.62674637
_cell_length_c   45.47276824
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti21
_cell_volume   843.011328183
_cell_formula_units_Z   21
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  1.000311  0.000207  0.298556  1
  Ti  Ti2  1  0.666978  0.333541  0.326593  1
  Ti  Ti3  1  0.333644  0.666874  0.326593  1
  Ti  Ti4  1  1.000311  0.000207  0.357365  1
  Ti  Ti5  1  0.666978  0.333541  0.388802  1
  Ti  Ti6  1  0.333644  0.666874  0.388802  1
  Ti  Ti7  1  1.000311  0.000207  0.420612  1
  Ti  Ti8  1  0.666978  0.333541  0.451810  1
  Ti  Ti9  1  0.333644  0.666874  0.451810  1
  Ti  Ti10  1  1.000311  0.000207  0.483859  1
  Ti  Ti11  1  0.666978  0.333541  0.514703  1
  Ti  Ti12  1  0.333644  0.666874  0.514703  1
  Ti  Ti13  1  1.000311  0.000207  0.547325  1
  Ti  Ti14  1  0.666978  0.333541  0.577406  1
  Ti  Ti15  1  0.333644  0.666874  0.577406  1
  Ti  Ti16  1  1.000311  0.000207  0.611264  1
  Ti  Ti17  1  0.666978  0.333541  0.639802  1
  Ti  Ti18  1  0.333644  0.666874  0.639802  1
  Ti  Ti19  1  1.000311  0.000207  0.674365  1
  Ti  Ti20  1  0.666978  0.333541  0.699421  1
  Ti  Ti21  1  0.333644  0.666874  0.699421  1
