data_HgGeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.87
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeBi2
_chemical_formula_sum   'Hg1 Ge1 Bi2'
_cell_volume   108.89
_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  0.43  0.62  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.14  0.43  0.0  1.0
  Bi  Bi1  1  0.14  0.0  0.62  1.0

data_HgGeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.87
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeBi2
_chemical_formula_sum   'Hg1 Ge1 Bi2'
_cell_volume   108.89
_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  Hg0  1  0.0  0.43  0.62  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.14  0.0  0.62  1.0
  Bi  Bi3  1  0.14  0.43  0.0  1.0

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