# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64984541
_cell_length_b   4.64984541
_cell_length_c   45.89605081
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti21
_cell_volume   859.375518201
_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  0.000214  0.000428  0.297507  1
  Ti  Ti2  1  0.333547  0.333761  0.325144  1
  Ti  Ti3  1  0.666881  0.667094  0.325144  1
  Ti  Ti4  1  0.000214  0.000428  0.357358  1
  Ti  Ti5  1  0.333547  0.333761  0.387445  1
  Ti  Ti6  1  0.666881  0.667094  0.387445  1
  Ti  Ti7  1  1.000214  0.000428  0.419460  1
  Ti  Ti8  1  0.333547  0.333761  0.450516  1
  Ti  Ti9  1  0.666881  0.667094  0.450516  1
  Ti  Ti10  1  1.000214  0.000428  0.482158  1
  Ti  Ti11  1  0.333547  0.333761  0.513455  1
  Ti  Ti12  1  0.666881  0.667094  0.513455  1
  Ti  Ti13  1  0.000214  1.000428  0.545109  1
  Ti  Ti14  1  0.333547  0.333761  0.576272  1
  Ti  Ti15  1  0.666881  0.667094  0.576272  1
  Ti  Ti16  1  1.000214  1.000428  0.608394  1
  Ti  Ti17  1  0.333547  0.333761  0.638809  1
  Ti  Ti18  1  0.666881  0.667094  0.638809  1
  Ti  Ti19  1  1.000214  1.000428  0.671332  1
  Ti  Ti20  1  0.333547  0.333761  0.699577  1
  Ti  Ti21  1  0.666881  0.667094  0.699577  1
