# generated using pymatgen
data_Th6FeI15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65807619
_cell_length_b   10.65807686
_cell_length_c   10.65807590
_cell_angle_alpha   109.47122069
_cell_angle_beta   109.47122195
_cell_angle_gamma   109.47122069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6FeI15
_chemical_formula_sum   'Th6 Fe1 I15'
_cell_volume   931.99713777
_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
  Th  Th0  1  0.77122903  0.77122903  1.00000000  1.0
  Th  Th1  1  0.22877097  1.00000000  0.22877097  1.0
  Th  Th2  1  0.77122903  0.00000000  0.77122903  1.0
  Th  Th3  1  0.00000000  0.77122903  0.77122903  1.0
  Th  Th4  1  1.00000000  0.22877097  0.22877097  1.0
  Th  Th5  1  0.22877097  0.22877097  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  I  I7  1  0.50000000  0.00000000  0.50000000  1.0
  I  I8  1  0.00000000  0.50000000  0.50000000  1.0
  I  I9  1  0.50000000  0.50000000  0.00000000  1.0
  I  I10  1  0.49173923  0.74586962  0.74586962  1.0
  I  I11  1  0.74586962  1.00000000  0.25413038  1.0
  I  I12  1  0.50826077  0.25413038  0.25413038  1.0
  I  I13  1  0.25413038  0.25413038  0.50826077  1.0
  I  I14  1  0.25413038  0.74586962  1.00000000  1.0
  I  I15  1  0.00000000  0.25413038  0.74586962  1.0
  I  I16  1  1.00000000  0.74586962  0.25413038  1.0
  I  I17  1  0.25413038  0.00000000  0.74586962  1.0
  I  I18  1  0.25413038  0.50826077  0.25413038  1.0
  I  I19  1  0.74586962  0.25413038  0.00000000  1.0
  I  I20  1  0.74586962  0.49173923  0.74586962  1.0
  I  I21  1  0.74586962  0.74586962  0.49173923  1.0