data_SiHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   31.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgRu2
_chemical_formula_sum   'Si1 Hg1 Ru2'
_cell_volume   64.36
_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
  Si  Si3  1  0.0  0.0  0.83  1.0
  Hg  Hg0  1  0.15  0.0  0.23  1.0
  Ru  Ru1  1  0.0  0.0  0.97  1.0
  Ru  Ru2  1  0.15  0.0  0.9  1.0

data_SiHgRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.3
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgRu2
_chemical_formula_sum   'Si1 Hg1 Ru2'
_cell_volume   64.36
_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
  Si  Si0  1  0.17  0.0  0.17  1.0
  Hg  Hg1  1  0.77  0.15  0.77  1.0
  Ru  Ru2  1  0.03  0.0  0.03  1.0
  Ru  Ru3  1  0.1  0.15  0.1  1.0

Si Hg Ru Ru
Si Hg Ru Ru 0 3 o o o 0 2 o o o 1 2 o o - 1 3 o o - 2 3 o o o 