data_Cr4GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4GeBr
_chemical_formula_sum   'Cr4 Ge1 Br1'
_cell_volume   83.44
_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  0.62  0.62  0.32  1.0
  Cr  Cr2  1  0.62  0.32  0.62  1.0
  Cr  Cr3  1  0.32  0.62  0.62  1.0
  Cr  Cr4  1  0.32  0.32  0.32  1.0
  Ge  Ge5  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.73  0.73  0.73  1.0

data_Cr4GeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4GeBr
_chemical_formula_sum   'Cr12 Ge3 Br3'
_cell_volume   250.32
_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  9  0.2  0.1  0.48  1.0
  Cr  Cr1  3  0.0  0.0  0.68  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.27  1.0

Cr Cr Cr Cr Ge Br
Cr Cr Cr Cr Ge Br 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 + o o 1 3 o o + 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o o o 1 5 o - o 2 3 o + o 2 3 o o + 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 o o o 2 5 - o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 4 5 - - o 4 5 - o - 4 5 o - - 
Cr4GeBr crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), one Ge(1), and two equivalent Br(1) atoms. Both Cr(1)-Cr(1) bond lengths are 1.48 Å. There is one shorter (2.57 Å) and two longer (2.97 Å) Cr(1)-Cr(2) bond lengths. The Cr(1)-Ge(1) bond length is 2.66 Å. There is one shorter (2.43 Å) and one longer (2.73 Å) Cr(1)-Br(1) bond length. In the second Cr site, Cr(2) is bonded in a 15-coordinate geometry to nine equivalent Cr(1), three equivalent Ge(1), and three equivalent Br(1) atoms. All Cr(2)-Ge(1) bond lengths are 2.84 Å. All Cr(2)-Br(1) bond lengths are 3.01 Å. Ge(1) is bonded in a distorted q6 geometry to three equivalent Cr(1), three equivalent Cr(2), and three equivalent Br(1) atoms. All Ge(1)-Br(1) bond lengths are 2.95 Å. Br(1) is bonded in a 3-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and three equivalent Ge(1) atoms.