data_Ge3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge3Br
_chemical_formula_sum   'Ge6 Br2'
_cell_volume   178.31
_cell_formula_units_Z   2
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
  Ge  Ge2  1  0.41  0.0  0.81  1.0
  Ge  Ge3  1  0.22  0.0  0.81  1.0
  Ge  Ge4  1  0.81  0.41  0.0  1.0
  Ge  Ge5  1  0.81  0.22  0.0  1.0
  Ge  Ge6  1  0.0  0.81  0.22  1.0
  Ge  Ge7  1  0.0  0.81  0.41  1.0
  Br  Br0  1  0.81  0.81  0.81  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ge3Br
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ge3Br
_chemical_formula_sum   'Ge18 Br6'
_cell_volume   534.94
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Ge  Ge0  9  -0.0  0.59  0.41  1.0
  Ge  Ge1  9  0.14  0.68  0.68  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.81  1.0

Ge Ge Ge Ge Ge Ge Br Br
Ge3Br crystallizes in the trigonal R3 space group. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted bent 150 degrees geometry to one Ge(2) and one Br(1) atom. The Ge(1)-Ge(2) bond length is 1.05 Å. The Ge(1)-Br(1) bond length is 2.52 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ge(1), one Br(1), and one Br(2) atom. The Ge(2)-Br(1) bond length is 2.52 Å. The Ge(2)-Br(2) bond length is 1.63 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to three equivalent Ge(1), three equivalent Ge(2), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.81 Å. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to three equivalent Ge(2) and one Br(1) atom.