data_ZrHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   134.52
_cell_angle_beta   134.52
_cell_angle_gamma   66.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgRu2
_chemical_formula_sum   'Zr1 Hg1 Ru2'
_cell_volume   68.71
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.99  0.0  0.16  1.0
  Ru  Ru1  1  0.0  0.0  0.32  1.0
  Ru  Ru2  1  0.0  0.99  0.16  1.0

data_ZrHgRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   123.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHgRu2
_chemical_formula_sum   'Zr2 Hg2 Ru4'
_cell_volume   137.42
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.17  1.0
  Ru  Ru2  2  0.0  0.0  0.32  1.0
  Ru  Ru3  2  0.0  0.0  0.17  1.0

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