data_LiPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPt2Br
_chemical_formula_sum   'Li1 Pt2 Br1'
_cell_volume   68.82
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.63  0.63  0.63  1.0
  Pt  Pt3  1  0.25  0.25  0.25  1.0
  Br  Br0  1  0.88  0.88  0.88  1.0

data_LiPt2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPt2Br
_chemical_formula_sum   'Li3 Pt6 Br3'
_cell_volume   206.47
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Pt  Pt1  3  0.0  0.0  0.37  1.0
  Pt  Pt2  3  0.0  0.0  0.75  1.0
  Br  Br3  3  0.0  0.0  0.12  1.0

Li Pt Pt Br
Li Pt Pt Br 0 3 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
LiPt2Br crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Pt(1), four equivalent Pt(2), and one Br(1) atom. All Li(1)-Pt(1) bond lengths are 2.69 Å. There are three shorter (2.81 Å) and one longer (2.85 Å) Li(1)-Pt(2) bond length. The Li(1)-Br(1) bond length is 1.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Pt(2), and four equivalent Br(1) atoms. All Pt(1)-Pt(2) bond lengths are 2.69 Å. There are three shorter (2.81 Å) and one longer (2.85 Å) Pt(1)-Br(1) bond length. In the second Pt site, Pt(2) is bonded in a 10-coordinate geometry to four equivalent Li(1), three equivalent Pt(1), and three equivalent Br(1) atoms. All Pt(2)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded in a single-bond geometry to one Li(1), three equivalent Pt(2), and four equivalent Pt(1) atoms.