data_Ge2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2AuBr
_chemical_formula_sum   'Ge2 Au1 Br1'
_cell_volume   84.26
_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
  Ge  Ge2  1  0.0  0.6  0.56  1.0
  Ge  Ge3  1  0.6  0.0  0.56  1.0
  Au  Au0  1  0.6  0.6  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ge2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ge2AuBr
_chemical_formula_sum   'Ge4 Au2 Br2'
_cell_volume   168.52
_cell_formula_units_Z   2
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  0.3  0.3  0.56  1.0
  Au  Au1  2  0.1  0.5  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ge Ge Au Br
Ge Ge Au Br 0 2 - o o 0 2 - o + 0 1 - + o 0 3 o + o 0 3 o + + 0 0 o o + 1 2 o - o 1 2 o - + 1 3 + o o 1 3 + o + 1 1 o o + 2 2 o o + 2 3 + + o 3 3 o o + 