data_Mn4SbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4SbPb
_chemical_formula_sum   'Mn4 Sb1 Pb1'
_cell_volume   99.24
_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
  Mn  Mn0  1  0.6  0.6  0.75  1.0
  Mn  Mn1  1  0.6  0.75  0.6  1.0
  Mn  Mn2  1  0.75  0.6  0.6  1.0
  Mn  Mn3  1  0.75  0.75  0.75  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.51  0.51  0.51  1.0

data_Mn4SbPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4SbPb
_chemical_formula_sum   'Mn12 Sb3 Pb3'
_cell_volume   297.71
_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
  Mn  Mn0  9  0.05  0.1  0.35  1.0
  Mn  Mn1  3  0.0  0.0  0.25  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.49  1.0

Mn Mn Mn Mn Sb Pb
Mn4PbSb crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2), two equivalent Mn(1), one Pb(1), and two equivalent Sb(1) atoms. The Mn(1)-Mn(2) bond length is 1.40 Å. Both Mn(1)-Mn(1) bond lengths are 0.81 Å. The Mn(1)-Pb(1) bond length is 1.80 Å. Both Mn(1)-Sb(1) bond lengths are 2.81 Å. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to three equivalent Mn(1), three equivalent Pb(1), and one Sb(1) atom. All Mn(2)-Pb(1) bond lengths are 3.23 Å. The Mn(2)-Sb(1) bond length is 3.16 Å. Pb(1) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Mn(2) atoms. Sb(1) is bonded in a 7-coordinate geometry to one Mn(2) and six equivalent Mn(1) atoms.