# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60302045
_cell_length_b   4.60302045
_cell_length_c   47.00947159
_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   Ti22
_cell_volume   862.58481655
_cell_formula_units_Z   22
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  0.917252  0.917838  0.311584  1
  Ti  Ti2  1  0.583919  0.584505  0.292286  1
  Ti  Ti3  1  0.583919  0.584505  0.351197  1
  Ti  Ti4  1  0.250586  0.251172  0.328731  1
  Ti  Ti5  1  0.250586  0.251172  0.389858  1
  Ti  Ti6  1  0.917252  0.917838  0.370856  1
  Ti  Ti7  1  0.917252  0.917838  0.430866  1
  Ti  Ti8  1  0.583919  0.584505  0.410844  1
  Ti  Ti9  1  0.583919  0.584505  0.470823  1
  Ti  Ti10  1  0.250586  0.251172  0.450423  1
  Ti  Ti11  1  0.250586  0.251172  0.510704  1
  Ti  Ti12  1  0.917252  0.917838  0.490998  1
  Ti  Ti13  1  0.917252  0.917838  0.551278  1
  Ti  Ti14  1  0.583919  0.584505  0.530879  1
  Ti  Ti15  1  0.583919  0.584505  0.590858  1
  Ti  Ti16  1  0.250586  0.251172  0.570836  1
  Ti  Ti17  1  0.250586  0.251172  0.630845  1
  Ti  Ti18  1  0.917252  0.917838  0.611843  1
  Ti  Ti19  1  0.917252  0.917838  0.672970  1
  Ti  Ti20  1  0.583919  0.584505  0.650504  1
  Ti  Ti21  1  0.583919  0.584505  0.709416  1
  Ti  Ti22  1  0.250586  0.251172  0.690117  1
