data_FeHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgRu2
_chemical_formula_sum   'Fe1 Hg1 Ru2'
_cell_volume   60.96
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.62  1.0
  Ru  Ru2  1  0.39  0.0  0.22  1.0
  Ru  Ru3  1  0.39  0.0  0.02  1.0

data_FeHgRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.75
_cell_length_b   4.81
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeHgRu2
_chemical_formula_sum   'Fe2 Hg2 Ru4'
_cell_volume   121.94
_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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.62  1.0
  Ru  Ru2  2  0.39  0.0  0.02  1.0
  Ru  Ru3  2  0.39  0.0  0.22  1.0

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