# generated using pymatgen
data_Th2NiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51943583
_cell_length_b   3.85796583
_cell_length_c   6.81513452
_cell_angle_alpha   106.44196251
_cell_angle_beta   104.96372858
_cell_angle_gamma   89.99998676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2NiN3
_chemical_formula_sum   'Th2 Ni1 N3'
_cell_volume   85.47421262
_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  0.64175687  0.64175687  0.28351175  1.0
  Th  Th1  1  0.35824413  0.35824413  0.71648825  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.00000000  0.50000100  0.00000000  1.0
  N  N4  1  0.16524079  0.16524079  0.33048158  1.0
  N  N5  1  0.83476021  0.83476021  0.66951842  1.0