data_SrRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrRuAu2
_chemical_formula_sum   'Sr1 Ru1 Au2'
_cell_volume   81.97
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.34  0.34  0.0  1.0
  Au  Au0  1  0.0  0.34  0.88  1.0
  Au  Au1  1  0.34  0.0  0.88  1.0

data_SrRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrRuAu2
_chemical_formula_sum   'Sr2 Ru2 Au4'
_cell_volume   163.95
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.34  0.0  -0.0  1.0
  Au  Au2  4  0.17  0.17  0.88  1.0

Sr Ru Au Au
Sr Ru Au Au 0 3 o o - 0 2 o o - 1 2 o o - 1 3 o o - 