data_Hg3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ge
_chemical_formula_sum   'Hg12 Ge4'
_cell_volume   414.3
_cell_formula_units_Z   4
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  Hg4  1  0.05  0.38  0.93  1.0
  Hg  Hg5  1  0.05  0.38  0.0  1.0
  Hg  Hg6  1  0.95  0.38  0.93  1.0
  Hg  Hg7  1  0.9  0.0  0.93  1.0
  Hg  Hg8  1  0.9  0.0  0.0  1.0
  Hg  Hg9  1  0.95  0.38  0.0  1.0
  Hg  Hg10  1  0.09  0.71  0.89  1.0
  Hg  Hg11  1  0.81  0.04  0.96  1.0
  Hg  Hg12  1  0.91  0.71  0.89  1.0
  Hg  Hg13  1  0.0  0.09  0.89  1.0
  Hg  Hg14  1  0.9  0.67  0.96  1.0
  Hg  Hg15  1  1.0  0.04  0.96  1.0
  Ge  Ge0  1  0.0  0.0  0.93  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.9  0.25  0.89  1.0
  Ge  Ge3  1  0.0  0.51  0.96  1.0

data_Hg3Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ge
_chemical_formula_sum   'Hg12 Ge4'
_cell_volume   414.3
_cell_formula_units_Z   4
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  0.09  0.89  1.0
  Hg  Hg1  1  0.05  0.38  -0.0  1.0
  Hg  Hg2  1  0.05  0.38  0.93  1.0
  Hg  Hg3  1  0.09  0.71  0.89  1.0
  Hg  Hg4  1  0.81  0.04  0.96  1.0
  Hg  Hg5  1  0.9  0.0  0.0  1.0
  Hg  Hg6  1  0.9  0.0  0.93  1.0
  Hg  Hg7  1  0.9  0.67  0.96  1.0
  Hg  Hg8  1  0.91  0.71  0.89  1.0
  Hg  Hg9  1  0.95  0.38  -0.0  1.0
  Hg  Hg10  1  0.95  0.38  0.93  1.0
  Hg  Hg11  1  1.0  0.04  0.96  1.0
  Ge  Ge12  1  0.0  0.0  0.0  1.0
  Ge  Ge13  1  0.0  0.0  0.93  1.0
  Ge  Ge14  1  0.0  0.51  0.96  1.0
  Ge  Ge15  1  0.9  0.25  0.89  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Ge Ge Ge Ge
Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Ge Ge Ge Ge 0 1 o o + 2 5 o o + 2 14 o o o 2 15 + o o 3 4 o o + 3 11 o o o 3 7 o o o 3 9 + o o 4 11 o o - 4 7 o o - 5 15 + o - 6 10 - o o 6 8 - o o 6 15 o o o 8 10 o o o 9 12 o o o 9 11 - o o 11 12 + o o 11 13 + o + 