# generated using pymatgen
data_ThFeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17350792
_cell_length_b   4.17350965
_cell_length_c   12.14866730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThFeI
_chemical_formula_sum   'Th2 Fe2 I2'
_cell_volume   183.25758379
_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
  Th  Th0  1  0.00000000  0.00000000  0.84793606  1.0
  Th  Th1  1  0.00000000  0.00000000  0.15206394  1.0
  Fe  Fe2  1  0.33333300  0.66666700  0.98767179  1.0
  Fe  Fe3  1  0.66666700  0.33333300  0.01232821  1.0
  I  I4  1  0.33333300  0.66666700  0.34191620  1.0
  I  I5  1  0.66666700  0.33333300  0.65808380  1.0