# generated using pymatgen
data_ThIN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12057337
_cell_length_b   4.12057337
_cell_length_c   9.53178002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThIN
_chemical_formula_sum   'Th2 I2 N2'
_cell_volume   161.84128346
_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  0.75000000  0.75000000  0.88071656  1.0
  Th  Th1  1  0.25000000  0.25000000  0.11928344  1.0
  I  I2  1  0.25000000  0.25000000  0.67081476  1.0
  I  I3  1  0.75000000  0.75000000  0.32918524  1.0
  N  N4  1  0.75000000  0.25000000  -0.00000000  1.0
  N  N5  1  0.25000000  0.75000000  -0.00000000  1.0