data_HgIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Ru
_chemical_formula_sum   'Hg1 Ir2 Ru1'
_cell_volume   63.26
_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  0.4  0.4  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.18  1.0
  Ir  Ir2  1  0.4  0.4  0.05  1.0
  Ru  Ru3  1  0.0  0.0  0.82  1.0

data_HgIr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgIr2Ru
_chemical_formula_sum   'Hg2 Ir4 Ru2'
_cell_volume   126.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.4  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.18  1.0
  Ru  Ru2  2  0.0  0.0  0.82  1.0
  Ir  Ir3  2  0.4  0.0  0.05  1.0

Hg Ir Ir Ru
Hg Ir Ir Ru 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o o 0 3 + + - 0 3 + o - 0 3 o + - 0 3 o o - 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 2 3 + + - 2 3 + o - 2 3 o + - 2 3 o o - 3 3 + o o 3 3 o + o 