# generated using pymatgen
data_ThNiBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64736402
_cell_length_b   3.64736402
_cell_length_c   7.59531470
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNiBN
_chemical_formula_sum   'Th2 Ni2 B2 N2'
_cell_volume   101.04247859
_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  0.50000000  0.31672272  1.0
  Th  Th1  1  0.50000000  0.00000000  0.68327728  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  B  B4  1  0.00000000  0.50000000  0.84700817  1.0
  B  B5  1  0.50000000  0.00000000  0.15299183  1.0
  N  N6  1  0.00000000  0.50000000  0.64623690  1.0
  N  N7  1  0.50000000  0.00000000  0.35376310  1.0