data_PtPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtPb2Br
_chemical_formula_sum   'Pt1 Pb2 Br1'
_cell_volume   99.82
_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
  Pt  Pt3  1  0.68  0.68  0.68  1.0
  Pb  Pb1  1  0.84  0.84  0.84  1.0
  Pb  Pb2  1  0.52  0.52  0.52  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_PtPb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PtPb2Br
_chemical_formula_sum   'Pt3 Pb6 Br3'
_cell_volume   299.46
_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
  Pt  Pt0  3  0.0  0.0  0.32  1.0
  Pb  Pb1  3  0.0  0.0  0.16  1.0
  Pb  Pb2  3  0.0  0.0  0.48  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Pt Pb Pb Br
PtPb2Br crystallizes in the trigonal R3m space group. Pt(1) is bonded to one Pb(1), one Pb(2), and three equivalent Br(1) atoms to form PtPb2Br3 trigonal bipyramids that share corners with six equivalent Pt(1)Pb2Br3 trigonal bipyramids and  a cornercorner with one Br(1)Pt3Pb trigonal pyramid. The Pt(1)-Pb(1) bond length is 2.03 Å. The Pt(1)-Pb(2) bond length is 2.03 Å. All Pt(1)-Br(1) bond lengths are 3.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted linear geometry to one Pt(1) and one Br(1) atom. The Pb(1)-Br(1) bond length is 2.03 Å. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Pt(1) atom. Br(1) is bonded to three equivalent Pt(1) and one Pb(1) atom to form distorted BrPt3Pb trigonal pyramids that share  a cornercorner with one Pt(1)Pb2Br3 trigonal bipyramid and corners with six equivalent Br(1)Pt3Pb trigonal pyramids.