data_HgGe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   8.55
_cell_length_c   8.55
_cell_angle_alpha   19.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe5
_chemical_formula_sum   'Hg1 Ge5'
_cell_volume   126.41
_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  Hg5  1  0.59  0.0  0.28  1.0
  Ge  Ge0  1  0.0  0.0  0.82  1.0
  Ge  Ge1  1  0.0  0.0  0.91  1.0
  Ge  Ge2  1  0.0  0.0  0.99  1.0
  Ge  Ge3  1  0.59  0.0  0.89  1.0
  Ge  Ge4  1  0.59  0.0  0.91  1.0

data_HgGe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.18
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe5
_chemical_formula_sum   'Hg1 Ge5'
_cell_volume   126.41
_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  0.72  0.59  0.72  1.0
  Ge  Ge1  1  0.01  0.0  0.01  1.0
  Ge  Ge2  1  0.09  0.0  0.09  1.0
  Ge  Ge3  1  0.09  0.59  0.09  1.0
  Ge  Ge4  1  0.11  0.59  0.11  1.0
  Ge  Ge5  1  0.18  0.0  0.18  1.0

Hg Ge Ge Ge Ge Ge
Hg Ge Ge Ge Ge Ge 0 0 o + - 0 3 + o - 0 5 o o - 0 4 o o - 1 2 o o o 2 3 o o o 4 5 o o o 