data_Hg2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   41.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeRu
_chemical_formula_sum   'Hg2 Ge1 Ru1'
_cell_volume   80.52
_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  Hg1  1  0.0  0.0  0.45  1.0
  Hg  Hg2  1  0.0  0.0  0.48  1.0
  Ge  Ge0  1  0.0  0.0  0.57  1.0
  Ru  Ru3  1  0.0  0.0  0.25  1.0

data_Hg2GeRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.89
_cell_length_b   4.0
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg2GeRu
_chemical_formula_sum   'Hg2 Ge1 Ru1'
_cell_volume   80.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.52  0.0  0.52  1.0
  Hg  Hg1  1  0.55  0.0  0.55  1.0
  Ge  Ge2  1  0.43  0.0  0.43  1.0
  Ru  Ru3  1  0.75  0.0  0.75  1.0

Hg Hg Ge Ru
Hg Hg Ge Ru 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 