data_SnGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGe3
_chemical_formula_sum   'Sn2 Ge6'
_cell_volume   188.23
_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
  Sn  Sn6  1  0.98  0.84  0.14  1.0
  Sn  Sn7  1  0.98  0.16  0.42  1.0
  Ge  Ge0  1  0.98  0.58  0.42  1.0
  Ge  Ge1  1  0.98  0.42  0.14  1.0
  Ge  Ge2  1  0.5  0.22  0.42  1.0
  Ge  Ge3  1  0.45  0.78  0.14  1.0
  Ge  Ge4  1  0.45  0.22  0.42  1.0
  Ge  Ge5  1  0.5  0.78  0.14  1.0

data_SnGe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.56
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   105.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnGe3
_chemical_formula_sum   'Sn2 Ge6'
_cell_volume   188.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.5  0.16  1.0
  Ge  Ge1  2  0.14  0.02  0.22  1.0
  Ge  Ge2  2  0.14  0.5  0.58  1.0
  Ge  Ge3  2  0.14  0.98  0.22  1.0

Sn Sn Ge Ge Ge Ge Ge Ge
Sn Sn Ge Ge Ge Ge Ge Ge 0 1 o + o 0 2 o o o 1 3 o o o 2 3 o o o 4 6 o o o 5 7 o o o 