data_Sn2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.24
_cell_angle_alpha   103.59
_cell_angle_beta   103.59
_cell_angle_gamma   93.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeBr
_chemical_formula_sum   'Sn2 Ge1 Br1'
_cell_volume   108.24
_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
  Sn  Sn2  1  0.04  0.18  0.0  1.0
  Sn  Sn3  1  0.04  0.82  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.07  0.0  0.0  1.0

data_Sn2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   93.92
_cell_angle_beta   103.59
_cell_angle_gamma   103.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeBr
_chemical_formula_sum   'Sn2 Ge1 Br1'
_cell_volume   108.24
_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
  Sn  Sn0  1  -0.0  0.04  0.82  1.0
  Sn  Sn1  1  -0.0  0.04  0.18  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.07  0.0  1.0

Sn Sn Ge Br
Sn Sn Ge Br 0 2 o o o 0 3 o o o 1 2 o + o 1 3 o + o 2 3 o o o 