data_RuAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.07
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuAu2Cl
_chemical_formula_sum   'Ru1 Au2 Cl1'
_cell_volume   74.34
_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
  Ru  Ru3  1  0.37  0.0  0.05  1.0
  Au  Au0  1  0.88  0.53  0.89  1.0
  Au  Au1  1  0.86  0.53  0.21  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_RuAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.07
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuAu2Cl
_chemical_formula_sum   'Ru1 Au2 Cl1'
_cell_volume   74.34
_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
  Ru  Ru0  1  0.37  0.0  0.05  1.0
  Au  Au1  1  0.86  0.53  0.21  1.0
  Au  Au2  1  0.88  0.53  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ru Au Au Cl
Ru Au Au Cl 0 3 o o o 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 3 + o + 1 3 + + + 1 2 o o + 2 3 + o o 2 3 + + o 