# generated using pymatgen
data_ThNi6(BIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27990507
_cell_length_b   6.27990579
_cell_length_c   6.27990519
_cell_angle_alpha   103.59802697
_cell_angle_beta   103.59802860
_cell_angle_gamma   103.59803147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNi6(BIr)6
_chemical_formula_sum   'Th1 Ni6 B6 Ir6'
_cell_volume   222.64519730
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.79826739  0.54473948  0.54473948  1.0
  Ni  Ni2  1  0.54473948  0.54473948  0.79826739  1.0
  Ni  Ni3  1  0.54473948  0.79826739  0.54473948  1.0
  Ni  Ni4  1  0.20173261  0.45526052  0.45526052  1.0
  Ni  Ni5  1  0.45526052  0.45526052  0.20173261  1.0
  Ni  Ni6  1  0.45526052  0.20173261  0.45526052  1.0
  B  B7  1  0.35231555  0.76883083  0.76883083  1.0
  B  B8  1  0.76883083  0.76883083  0.35231555  1.0
  B  B9  1  0.76883083  0.35231555  0.76883083  1.0
  B  B10  1  0.64768445  0.23116917  0.23116917  1.0
  B  B11  1  0.23116917  0.23116917  0.64768445  1.0
  B  B12  1  0.23116917  0.64768445  0.23116917  1.0
  Ir  Ir13  1  0.86181152  0.13818848  0.50000000  1.0
  Ir  Ir14  1  0.13818848  0.50000000  0.86181152  1.0
  Ir  Ir15  1  0.50000000  0.86181152  0.13818848  1.0
  Ir  Ir16  1  0.86181152  0.50000000  0.13818848  1.0
  Ir  Ir17  1  0.50000000  0.13818848  0.86181152  1.0
  Ir  Ir18  1  0.13818848  0.86181152  0.50000000  1.0