data_Ge3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97
_cell_length_b   11.97
_cell_length_c   11.97
_cell_angle_alpha   161.13
_cell_angle_beta   161.13
_cell_angle_gamma   26.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge3Br
_chemical_formula_sum   'Ge6 Br2'
_cell_volume   179.12
_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  0.0  0.96  0.0  1.0
  Ge  Ge3  1  0.96  0.0  0.0  1.0
  Ge  Ge4  1  0.96  0.0  0.82  1.0
  Ge  Ge5  1  0.0  0.96  0.82  1.0
  Ge  Ge6  1  0.0  0.0  0.93  1.0
  Ge  Ge7  1  0.0  0.0  0.35  1.0
  Br  Br0  1  0.0  0.0  0.62  1.0
  Br  Br1  1  0.0  0.0  0.66  1.0

data_Ge3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ge3Br
_chemical_formula_sum   'Ge12 Br4'
_cell_volume   358.24
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ge0  4  0.48  0.48  0.96  1.0
  Ge  Ge1  4  0.48  0.48  0.14  1.0
  Ge  Ge2  2  0.0  0.0  0.07  1.0
  Ge  Ge3  2  0.0  0.0  0.65  1.0
  Br  Br4  2  0.0  0.0  0.34  1.0
  Br  Br5  2  0.0  0.0  0.38  1.0

Ge Ge Ge Ge Ge Ge Br Br
Ge Ge Ge Ge Ge Ge Br Br 0 1 - + o 0 5 o + o 1 5 + o o 2 3 + - o 2 4 + o o 3 4 o + o 5 5 + o + 5 5 o + + 5 7 o o o 5 6 o o o 6 7 o o o 