# generated using pymatgen
data_Hf3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25065746
_cell_length_b   6.25065746
_cell_length_c   5.33279600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3I
_chemical_formula_sum   'Hf6 I2'
_cell_volume   180.44174882
_cell_formula_units_Z   2
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  0.83849200  0.16150800  0.75000000  1.0
  Hf  Hf1  1  0.32301600  0.16150800  0.75000000  1.0
  Hf  Hf2  1  0.83849200  0.67698400  0.75000000  1.0
  Hf  Hf3  1  0.16150800  0.83849200  0.25000000  1.0
  Hf  Hf4  1  0.67698400  0.83849200  0.25000000  1.0
  Hf  Hf5  1  0.16150800  0.32301600  0.25000000  1.0
  I  I6  1  0.66666700  0.33333300  0.25000000  1.0
  I  I7  1  0.33333300  0.66666700  0.75000000  1.0