# generated using pymatgen
data_ThNi3BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17415662
_cell_length_b   5.17415652
_cell_length_c   7.14968544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.11134304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNi3BIr
_chemical_formula_sum   'Th2 Ni6 B2 Ir2'
_cell_volume   162.12800610
_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  0.00000000  0.50000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.31893085  0.68106915  0.00000000  1.0
  Ni  Ni3  1  0.68106915  0.31893085  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.29262647  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.29262647  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.70737353  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.70737353  1.0
  B  B8  1  0.67199368  0.32800632  0.50000000  1.0
  B  B9  1  0.32800632  0.67199368  0.50000000  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.28216453  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.71783547  1.0