data_Hg2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   137.14
_cell_angle_beta   137.14
_cell_angle_gamma   62.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeBi
_chemical_formula_sum   'Hg2 Ge1 Bi1'
_cell_volume   101.95
_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  Hg2  1  0.22  0.0  0.6  1.0
  Hg  Hg3  1  0.0  0.22  0.6  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.19  1.0

data_Hg2GeBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   121.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2GeBi
_chemical_formula_sum   'Hg4 Ge2 Bi2'
_cell_volume   203.9
_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  4  0.39  0.39  0.38  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.19  1.0

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