data_SnGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGe2Br
_chemical_formula_sum   'Sn1 Ge2 Br1'
_cell_volume   93.91
_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  Sn3  1  0.72  0.72  0.78  1.0
  Ge  Ge1  1  0.72  0.72  0.3  1.0
  Ge  Ge2  1  0.0  0.0  0.8  1.0
  Br  Br0  1  0.0  0.0  0.02  1.0

data_SnGe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnGe2Br
_chemical_formula_sum   'Sn2 Ge4 Br2'
_cell_volume   187.83
_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
  Sn  Sn0  2  0.22  0.5  0.78  1.0
  Ge  Ge1  2  0.0  0.0  0.8  1.0
  Ge  Ge2  2  0.22  0.5  0.3  1.0
  Br  Br3  2  0.0  0.0  0.02  1.0

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