data_Hg2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2RuAu
_chemical_formula_sum   'Hg2 Ru1 Au1'
_cell_volume   77.69
_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  Hg1  1  0.0  0.0  0.54  1.0
  Hg  Hg2  1  0.5  0.5  0.45  1.0
  Ru  Ru3  1  0.0  0.0  0.44  1.0
  Au  Au0  1  0.5  0.5  0.29  1.0

data_Hg2RuAu
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Hg2RuAu
_chemical_formula_sum   'Hg2 Ru1 Au1'
_cell_volume   77.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  0.54  1.0
  Hg  Hg1  1  0.5  0.5  0.45  1.0
  Ru  Ru2  1  0.0  0.0  0.44  1.0
  Au  Au3  1  0.5  0.5  0.29  1.0

Hg Hg Ru Au
Hg Hg Ru Au 0 2 o o o 1 3 o o o 