# generated using pymatgen
data_Th3Cu(Ni6B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98471585
_cell_length_b   4.98471646
_cell_length_c   10.98285117
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Cu(Ni6B)2
_chemical_formula_sum   'Th3 Cu1 Ni12 B2'
_cell_volume   236.33420666
_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  0.99939420  1.0
  Th  Th1  1  0.00000000  0.00000000  0.66211439  1.0
  Th  Th2  1  0.00000000  0.00000000  0.33142450  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.68290694  1.0
  Ni  Ni4  1  0.49965329  0.50034671  0.49997063  1.0
  Ni  Ni5  1  0.49965329  0.99930759  0.49997063  1.0
  Ni  Ni6  1  0.00069241  0.50034671  0.49997063  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.68226744  1.0
  Ni  Ni8  1  0.33333300  0.66666700  0.31854966  1.0
  Ni  Ni9  1  0.66666700  0.33333300  0.31833683  1.0
  Ni  Ni10  1  0.49918276  0.50081724  0.86729031  1.0
  Ni  Ni11  1  0.49918276  0.99836552  0.86729031  1.0
  Ni  Ni12  1  0.00163448  0.50081724  0.86729031  1.0
  Ni  Ni13  1  0.49988398  0.50011602  0.13384763  1.0
  Ni  Ni14  1  0.49988398  0.99976796  0.13384763  1.0
  Ni  Ni15  1  0.00023204  0.50011602  0.13384763  1.0
  B  B16  1  0.66666700  0.33333300  0.00077854  1.0
  B  B17  1  0.33333300  0.66666700  0.00090277  1.0