data_HgGeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   124.2
_cell_angle_beta   124.2
_cell_angle_gamma   82.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeBi2
_chemical_formula_sum   'Hg1 Ge1 Bi2'
_cell_volume   108.49
_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
  Hg  Hg3  1  0.0  0.0  0.11  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.57  0.06  1.0
  Bi  Bi1  1  0.57  0.0  0.06  1.0

data_HgGeBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   131.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgGeBi2
_chemical_formula_sum   'Hg2 Ge2 Bi4'
_cell_volume   216.98
_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
  Hg  Hg0  2  0.39  0.5  0.89  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  4  0.23  0.28  0.51  1.0

Hg Ge Bi Bi
Hg Ge Bi Bi 0 1 o o o 0 2 o - o 0 3 - o o 1 2 o - o 1 3 - o o 