# generated using pymatgen
data_ThNi3BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19707855
_cell_length_b   5.19707830
_cell_length_c   7.10418829
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.02500633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNi3BRu
_chemical_formula_sum   'Th2 Ni6 B2 Ru2'
_cell_volume   160.87970312
_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  0.33270564  0.66729436  0.00000000  1.0
  Ni  Ni3  1  0.66729436  0.33270564  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.29061571  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.29061571  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.70938429  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.70938429  1.0
  B  B8  1  0.67214683  0.32785317  0.50000000  1.0
  B  B9  1  0.32785317  0.67214683  0.50000000  1.0
  Ru  Ru10  1  0.50000000  0.50000000  0.29091561  1.0
  Ru  Ru11  1  0.50000000  0.50000000  0.70908439  1.0