data_MgHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.69
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgRu2
_chemical_formula_sum   'Mg1 Hg1 Ru2'
_cell_volume   66.94
_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
  Mg  Mg1  1  0.0  0.0  0.8  1.0
  Hg  Hg0  1  0.46  0.84  0.1  1.0
  Ru  Ru2  1  0.46  0.84  0.15  1.0
  Ru  Ru3  1  0.0  0.0  0.31  1.0

data_MgHgRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.69
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgRu2
_chemical_formula_sum   'Mg1 Hg1 Ru2'
_cell_volume   66.94
_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
  Mg  Mg0  1  0.0  0.0  0.8  1.0
  Hg  Hg1  1  0.46  0.84  0.1  1.0
  Ru  Ru2  1  0.0  0.0  0.31  1.0
  Ru  Ru3  1  0.46  0.84  0.15  1.0

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