data_KPtBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPtBr4
_chemical_formula_sum   'K1 Pt1 Br4'
_cell_volume   177.78
_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
  K  K4  1  0.0  0.0  0.0  1.0
  Pt  Pt5  1  0.23  0.23  0.23  1.0
  Br  Br0  1  0.35  0.35  0.57  1.0
  Br  Br1  1  0.35  0.57  0.35  1.0
  Br  Br2  1  0.57  0.35  0.35  1.0
  Br  Br3  1  0.57  0.57  0.57  1.0

data_KPtBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   15.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KPtBr4
_chemical_formula_sum   'K3 Pt3 Br12'
_cell_volume   533.35
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Pt  Pt1  3  0.0  0.0  0.77  1.0
  Br  Br2  9  0.07  0.15  0.57  1.0
  Br  Br3  3  0.0  0.0  0.43  1.0

K Pt Br Br Br Br
K Pt Br Br Br Br 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 3 o - o 0 2 o o - 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o - o 1 5 o o - 1 2 o o - 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KPtBr4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 3-coordinate geometry to four equivalent Pt(1), three equivalent Br(1), and three equivalent Br(2) atoms. There is one shorter (3.58 Å) and three longer (3.97 Å) K(1)-Pt(1) bond lengths. All K(1)-Br(1) bond lengths are 3.18 Å. All K(1)-Br(2) bond lengths are 3.92 Å. Pt(1) is bonded to four equivalent K(1) and three equivalent Br(1) atoms to form distorted corner-sharing PtK4Br3 pentagonal bipyramids. All Pt(1)-Br(1) bond lengths are 3.12 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 2.42 Å. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one K(1), one Pt(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.39 Å.