data_B2RuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   7.59
_cell_angle_alpha   157.64
_cell_angle_beta   157.64
_cell_angle_gamma   31.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2RuAu2
_chemical_formula_sum   'B2 Ru1 Au2'
_cell_volume   63.23
_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
  B  B2  1  0.0  0.47  0.65  1.0
  B  B3  1  0.47  0.0  0.65  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.18  1.0
  Au  Au1  1  0.0  0.0  0.41  1.0

data_B2RuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B2RuAu2
_chemical_formula_sum   'B4 Ru2 Au4'
_cell_volume   126.45
_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
  B  B0  4  0.41  0.24  0.18  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.18  0.0  0.18  1.0
  Au  Au3  2  0.41  0.0  0.41  1.0

B B Ru Au Au
B B Ru Au Au 0 3 o + + 0 3 o o o 0 4 o o o 1 3 o o o 1 3 + o + 1 4 o o o 2 3 o o o 3 4 o o o 