data_RePbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePbCl
_chemical_formula_sum   'Re1 Pb1 Cl1'
_cell_volume   87.35
_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
  Re  Re2  1  0.52  0.52  0.52  1.0
  Pb  Pb1  1  0.76  0.76  0.76  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_RePbCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RePbCl
_chemical_formula_sum   'Re3 Pb3 Cl3'
_cell_volume   262.05
_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
  Re  Re0  3  0.0  0.0  0.48  1.0
  Pb  Pb1  3  0.0  0.0  0.24  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Re Pb Cl
Re Pb Cl 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + + 
RePbCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Re(1) is bonded to four equivalent Pb(1) atoms to form RePb4 tetrahedra that share corners with four equivalent Cl(1)Pb4 tetrahedra, corners with twelve equivalent Re(1)Pb4 tetrahedra, and edges with six equivalent Cl(1)Pb4 tetrahedra. There is one shorter (2.92 Å) and three longer (3.10 Å) Re(1)-Pb(1) bond lengths. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Re(1) and four equivalent Cl(1) atoms. There is one shorter (2.92 Å) and three longer (3.10 Å) Pb(1)-Cl(1) bond lengths. Cl(1) is bonded to four equivalent Pb(1) atoms to form ClPb4 tetrahedra that share corners with four equivalent Re(1)Pb4 tetrahedra, corners with twelve equivalent Cl(1)Pb4 tetrahedra, and edges with six equivalent Re(1)Pb4 tetrahedra.