data_ScGe4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe4Br
_chemical_formula_sum   'Sc1 Ge4 Br1'
_cell_volume   122.1
_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
  Sc  Sc5  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.95  0.95  0.92  1.0
  Ge  Ge2  1  0.95  0.92  0.95  1.0
  Ge  Ge3  1  0.92  0.95  0.95  1.0
  Ge  Ge4  1  0.92  0.92  0.92  1.0
  Br  Br0  1  0.97  0.97  0.97  1.0

data_ScGe4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   13.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScGe4Br
_chemical_formula_sum   'Sc3 Ge12 Br3'
_cell_volume   366.3
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ge  Ge1  9  0.02  0.01  0.06  1.0
  Ge  Ge2  3  0.0  0.0  0.08  1.0
  Br  Br3  3  0.0  0.0  0.03  1.0

Sc Ge Ge Ge Ge Br
Sc Ge Ge Ge Ge Br 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ScGe4Br is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ScGe4Br clusters. Sc(1) is bonded in a single-bond geometry to one Br(1) atom. The Sc(1)-Br(1) bond length is 0.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Ge(2), two equivalent Ge(1), and one Br(1) atom. The Ge(1)-Ge(2) bond length is 0.24 Å. Both Ge(1)-Ge(1) bond lengths are 0.14 Å. The Ge(1)-Br(1) bond length is 0.38 Å. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to three equivalent Ge(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent Ge(1) atoms.