data_BiRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRuPb2
_chemical_formula_sum   'Bi1 Ru1 Pb2'
_cell_volume   98.56
_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
  Bi  Bi0  1  0.5  0.5  0.5  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.83  0.83  0.83  1.0
  Pb  Pb2  1  0.67  0.67  0.67  1.0

data_BiRuPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiRuPb2
_chemical_formula_sum   'Bi3 Ru3 Pb6'
_cell_volume   295.67
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Bi  Bi0  3  0.0  0.0  0.5  1.0
  Ru  Ru1  3  0.0  0.0  -0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.17  1.0
  Pb  Pb3  3  0.0  0.0  0.33  1.0

Bi Ru Pb Pb
Bi Ru Pb Pb 0 3 o o o 1 2 - - - 2 3 o o o 
RuPb2Bi crystallizes in the trigonal R3m space group. Ru(1) is bonded to one Pb(1) and three equivalent Pb(2) atoms to form distorted RuPb4 trigonal pyramids that share  a cornercorner with one Pb(2)BiRu3Pb trigonal bipyramid, corners with three equivalent Pb(1)Bi3RuPb trigonal bipyramids, corners with six equivalent Ru(1)Pb4 trigonal pyramids, and edges with three equivalent Bi(1)Pb4 trigonal pyramids. The Ru(1)-Pb(1) bond length is 2.12 Å. All Ru(1)-Pb(2) bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Ru(1), one Pb(2), and three equivalent Bi(1) atoms to form PbBi3RuPb trigonal bipyramids that share corners with six equivalent Pb(1)Bi3RuPb trigonal bipyramids,  a cornercorner with one Bi(1)Pb4 trigonal pyramid, corners with three equivalent Ru(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(2)BiRu3Pb trigonal bipyramids. The Pb(1)-Pb(2) bond length is 2.12 Å. All Pb(1)-Bi(1) bond lengths are 2.99 Å. In the second Pb site, Pb(2) is bonded to three equivalent Ru(1), one Pb(1), and one Bi(1) atom to form distorted PbBiRu3Pb trigonal bipyramids that share corners with six equivalent Pb(2)BiRu3Pb trigonal bipyramids,  a cornercorner with one Ru(1)Pb4 trigonal pyramid, corners with three equivalent Bi(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(1)Bi3RuPb trigonal bipyramids. The Pb(2)-Bi(1) bond length is 2.12 Å. Bi(1) is bonded to one Pb(2) and three equivalent Pb(1) atoms to form distorted BiPb4 trigonal pyramids that share  a cornercorner with one Pb(1)Bi3RuPb trigonal bipyramid, corners with three equivalent Pb(2)BiRu3Pb trigonal bipyramids, corners with six equivalent Bi(1)Pb4 trigonal pyramids, and edges with three equivalent Ru(1)Pb4 trigonal pyramids.