# generated using pymatgen
data_ThBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43636723
_cell_length_b   6.43636776
_cell_length_c   3.45619497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.65167003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThBN
_chemical_formula_sum   'Th2 B2 N2'
_cell_volume   80.78494545
_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  0.86380676  0.13619324  0.75000000  1.0
  Th  Th1  1  0.13619324  0.86380676  0.25000000  1.0
  B  B2  1  0.53442854  0.46557146  0.75000000  1.0
  B  B3  1  0.46557146  0.53442854  0.25000000  1.0
  N  N4  1  0.65876218  0.34123782  0.75000000  1.0
  N  N5  1  0.34123782  0.65876218  0.25000000  1.0