data_CrPt4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPt4Br
_chemical_formula_sum   'Cr1 Pt4 Br1'
_cell_volume   106.28
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.82  0.7  0.82  1.0
  Pt  Pt3  1  0.7  0.82  0.82  1.0
  Pt  Pt4  1  0.7  0.7  0.7  1.0
  Pt  Pt5  1  0.82  0.82  0.7  1.0
  Br  Br0  1  0.88  0.88  0.88  1.0

data_CrPt4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrPt4Br
_chemical_formula_sum   'Cr3 Pt12 Br3'
_cell_volume   318.84
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Pt  Pt1  9  0.08  0.04  0.22  1.0
  Pt  Pt2  3  0.0  0.0  0.3  1.0
  Br  Br3  3  0.0  0.0  0.12  1.0

Cr Pt Pt Pt Pt Br
Cr Pt Pt Pt Pt Br 0 5 - - - 1 2 o o o 1 4 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 4 5 o o o 
CrPt4Br crystallizes in the trigonal R3m space group. Cr(1) is bonded in a single-bond geometry to three equivalent Pt(1), three equivalent Pt(2), and one Br(1) atom. All Cr(1)-Pt(1) bond lengths are 3.08 Å. All Cr(1)-Pt(2) bond lengths are 3.10 Å. The Cr(1)-Br(1) bond length is 1.57 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Cr(1), one Pt(2), two equivalent Pt(1), and one Br(1) atom. The Pt(1)-Pt(2) bond length is 1.07 Å. Both Pt(1)-Pt(1) bond lengths are 0.62 Å. The Pt(1)-Br(1) bond length is 1.36 Å. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Pt(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Cr(1) and three equivalent Pt(1) atoms.