data_BaRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   41.1
_cell_angle_beta   41.1
_cell_angle_gamma   41.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuAu2
_chemical_formula_sum   'Ba1 Ru1 Au2'
_cell_volume   99.46
_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
  Ba  Ba2  1  0.0  0.0  0.69  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.25  1.0
  Au  Au1  1  0.0  0.0  0.14  1.0

data_BaRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.71
_cell_length_b   4.45
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   113.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRuAu2
_chemical_formula_sum   'Ba2 Ru2 Au4'
_cell_volume   198.92
_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
  Ba  Ba0  2  0.0  0.0  0.31  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.75  1.0
  Au  Au3  2  0.0  0.0  0.86  1.0

Ba Ru Au Au
Ba Ru Au Au 0 1 o o + 1 3 o o o 2 3 o o o 