data_MnPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPb2Br
_chemical_formula_sum   'Mn1 Pb2 Br1'
_cell_volume   109.15
_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  Mn1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.69  0.69  0.69  1.0
  Pb  Pb3  1  0.79  0.79  0.79  1.0
  Br  Br0  1  0.9  0.9  0.9  1.0

data_MnPb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnPb2Br
_chemical_formula_sum   'Mn3 Pb6 Br3'
_cell_volume   327.46
_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  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.21  1.0
  Pb  Pb2  3  0.0  0.0  0.31  1.0
  Br  Br3  3  0.0  0.0  0.1  1.0

Mn Pb Pb Br
MnPb2Br crystallizes in the trigonal R3m space group. Mn(1) is bonded in a single-bond geometry to three equivalent Pb(1) and one Br(1) atom. All Mn(1)-Pb(1) bond lengths are 3.11 Å. The Mn(1)-Br(1) bond length is 1.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Mn(1) and one Pb(2) atom to form distorted corner-sharing PbMn3Pb trigonal pyramids. The Pb(1)-Pb(2) bond length is 1.36 Å. In the second Pb site, Pb(2) is bonded in a distorted linear geometry to one Pb(1) and one Br(1) atom. The Pb(2)-Br(1) bond length is 1.36 Å. Br(1) is bonded in a linear geometry to one Mn(1) and one Pb(2) atom.