data_Sn2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgGe
_chemical_formula_sum   'Sn2 Hg1 Ge1'
_cell_volume   99.81
_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  0.77  0.9  0.68  1.0
  Sn  Sn3  1  0.77  0.1  0.68  1.0
  Hg  Hg1  1  0.54  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Sn2HgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   99.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgGe
_chemical_formula_sum   'Sn2 Hg1 Ge1'
_cell_volume   99.81
_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  0.68  0.77  0.1  1.0
  Sn  Sn1  1  0.68  0.77  0.9  1.0
  Hg  Hg2  1  0.0  0.54  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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