# generated using pymatgen
data_Hf3TiI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62661992
_cell_length_b   7.54167853
_cell_length_c   12.96804334
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.66919711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3TiI12
_chemical_formula_sum   'Hf3 Ti1 I12'
_cell_volume   648.07802049
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.23779709  0.25015118  0.50000000  1.0
  Hf  Hf1  1  0.76259562  0.25028978  0.50000000  1.0
  Hf  Hf2  1  0.74723988  0.74946995  0.00000000  1.0
  Ti  Ti3  1  0.25250969  0.75019985  0.00000000  1.0
  I  I4  1  0.49921115  0.40434462  0.34441347  1.0
  I  I5  1  0.99800568  0.59402155  0.84457012  1.0
  I  I6  1  0.99800568  0.59402155  0.15542988  1.0
  I  I7  1  0.49921115  0.40434462  0.65558653  1.0
  I  I8  1  0.50204604  0.90641826  0.84396370  1.0
  I  I9  1  0.00086653  0.09251452  0.34029988  1.0
  I  I10  1  0.00086653  0.09251452  0.65970012  1.0
  I  I11  1  0.50204604  0.90641826  0.15603630  1.0
  I  I12  1  0.50203282  0.94041937  0.50000000  1.0
  I  I13  1  0.99747449  0.05767444  0.00000000  1.0
  I  I14  1  0.50157416  0.44009147  0.00000000  1.0
  I  I15  1  0.99851744  0.56710605  0.50000000  1.0