data_MoPbCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPbCl2
_chemical_formula_sum   'Mo1 Pb1 Cl2'
_cell_volume   93.67
_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
  Mo  Mo2  1  0.6  0.6  0.6  1.0
  Pb  Pb3  1  0.41  0.41  0.41  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.8  0.8  0.8  1.0

data_MoPbCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoPbCl2
_chemical_formula_sum   'Mo3 Pb3 Cl6'
_cell_volume   281.0
_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
  Mo  Mo0  3  0.0  0.0  0.4  1.0
  Pb  Pb1  3  0.0  0.0  0.59  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.2  1.0

Mo Pb Cl Cl
MoPbCl2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 5-coordinate geometry to one Pb(1), one Cl(2), and three equivalent Cl(1) atoms. The Mo(1)-Pb(1) bond length is 2.47 Å. The Mo(1)-Cl(2) bond length is 2.47 Å. All Mo(1)-Cl(1) bond lengths are 3.04 Å. Pb(1) is bonded in a 7-coordinate geometry to one Mo(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. All Pb(1)-Cl(1) bond lengths are 3.08 Å. All Pb(1)-Cl(2) bond lengths are 3.04 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Mo(1), three equivalent Pb(1), and one Cl(2) atom to form distorted edge-sharing ClMo3Pb3Cl hexagonal pyramids. The Cl(1)-Cl(2) bond length is 2.47 Å. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Mo(1), three equivalent Pb(1), and one Cl(1) atom.