data_SnGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   18.55
_cell_angle_beta   18.55
_cell_angle_gamma   18.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGe3
_chemical_formula_sum   'Sn1 Ge3'
_cell_volume   86.86
_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  0.0  0.0  0.65  1.0
  Ge  Ge0  1  0.0  0.0  0.79  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.51  1.0

data_SnGe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnGe3
_chemical_formula_sum   'Sn2 Ge6'
_cell_volume   173.71
_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  0.0  0.0  0.35  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.0  0.0  0.21  1.0
  Ge  Ge3  2  0.0  0.0  0.49  1.0

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