# generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94738166
_cell_length_b   4.67708576
_cell_length_c   45.80108629
_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   Ti16
_cell_volume   631.375155137
_cell_formula_units_Z   16
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  1.000614  0.250972  0.300180  1
  Ti  Ti2  1  0.500614  0.750972  0.316815  1
  Ti  Ti3  1  0.500614  0.250972  0.353264  1
  Ti  Ti4  1  1.000614  0.750972  0.371765  1
  Ti  Ti5  1  1.000614  0.250972  0.409066  1
  Ti  Ti6  1  0.500614  0.750972  0.427706  1
  Ti  Ti7  1  0.500614  0.250972  0.464915  1
  Ti  Ti8  1  1.000614  0.750972  0.483591  1
  Ti  Ti9  1  1.000614  0.250972  0.520786  1
  Ti  Ti10  1  0.500614  0.750972  0.539462  1
  Ti  Ti11  1  0.500614  0.250972  0.576671  1
  Ti  Ti12  1  1.000614  0.750972  0.595310  1
  Ti  Ti13  1  1.000614  0.250972  0.632612  1
  Ti  Ti14  1  0.500614  0.750972  0.651113  1
  Ti  Ti15  1  0.500614  0.250972  0.687562  1
  Ti  Ti16  1  1.000614  0.750972  0.704197  1
