# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66461634
_cell_length_b   5.14383793
_cell_length_c   45.21061865
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti
_chemical_formula_sum   Ti28
_cell_volume   1084.78496017
_cell_formula_units_Z   28
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  0.752312  0.157854  0.286566  1
  Ti  Ti2  1  0.252312  0.954291  0.311265  1
  Ti  Ti3  1  0.752312  0.635023  0.311796  1
  Ti  Ti4  1  0.252312  0.441652  0.340842  1
  Ti  Ti5  1  0.752312  0.103434  0.345750  1
  Ti  Ti6  1  0.252312  0.926681  0.374994  1
  Ti  Ti7  1  0.752312  0.595467  0.375312  1
  Ti  Ti8  1  0.252312  0.421757  0.407134  1
  Ti  Ti9  1  0.752312  0.088428  0.409219  1
  Ti  Ti10  1  0.252312  0.916753  0.440497  1
  Ti  Ti11  1  0.752312  0.585707  0.440748  1
  Ti  Ti12  1  0.252312  0.414611  0.472765  1
  Ti  Ti13  1  0.752312  0.083123  0.473811  1
  Ti  Ti14  1  0.252312  0.912286  0.505753  1
  Ti  Ti15  1  0.752312  0.581385  0.505967  1
  Ti  Ti16  1  0.252312  0.410548  0.537910  1
  Ti  Ti17  1  0.752312  0.079060  0.538956  1
  Ti  Ti18  1  0.252312  0.907964  0.570973  1
  Ti  Ti19  1  0.752312  0.576918  0.571224  1
  Ti  Ti20  1  0.252312  0.405243  0.602501  1
  Ti  Ti21  1  0.752312  0.071915  0.604587  1
  Ti  Ti22  1  0.252312  0.898204  0.636408  1
  Ti  Ti23  1  0.752312  0.566990  0.636726  1
  Ti  Ti24  1  0.252312  0.390237  0.665970  1
  Ti  Ti25  1  0.752312  0.052019  0.670878  1
  Ti  Ti26  1  0.252312  0.858648  0.699925  1
  Ti  Ti27  1  0.752312  0.539380  0.700456  1
  Ti  Ti28  1  0.252312  0.335817  0.725154  1
