data_Hg2SbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   3.51
_cell_angle_alpha   106.94
_cell_angle_beta   106.94
_cell_angle_gamma   121.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SbRu
_chemical_formula_sum   'Hg2 Sb1 Ru1'
_cell_volume   84.49
_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  0.45  0.43  0.0  1.0
  Hg  Hg1  1  0.45  0.57  0.0  1.0
  Sb  Sb3  1  0.9  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Hg2SbRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.67
_cell_length_c   5.91
_cell_angle_alpha   113.01
_cell_angle_beta   106.94
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2SbRu
_chemical_formula_sum   'Hg2 Sb1 Ru1'
_cell_volume   84.49
_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  0.43  0.43  0.88  1.0
  Hg  Hg1  1  0.57  0.57  0.02  1.0
  Sb  Sb2  1  0.0  0.0  0.9  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Hg Hg Sb Ru
Hg Hg Sb Ru 0 1 o o o 2 3 + o o 