data_Hg2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeAu
_chemical_formula_sum   'Hg2 Ge1 Au1'
_cell_volume   86.32
_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  0.2  0.0  0.22  1.0
  Hg  Hg3  1  0.0  0.2  0.22  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.44  1.0

data_Hg2GeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2GeAu
_chemical_formula_sum   'Hg4 Ge2 Au2'
_cell_volume   172.63
_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  0.4  0.4  0.02  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.44  1.0

Hg Hg Ge Au
Hg Hg Ge Au 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 