data_BRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   24.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRuAu2
_chemical_formula_sum   'B1 Ru1 Au2'
_cell_volume   57.34
_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
  B  B2  1  0.0  0.0  0.7  1.0
  Ru  Ru3  1  0.47  0.0  0.63  1.0
  Au  Au0  1  0.0  0.0  0.42  1.0
  Au  Au1  1  0.47  0.0  0.82  1.0

data_BRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.93
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   102.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRuAu2
_chemical_formula_sum   'B1 Ru1 Au2'
_cell_volume   57.34
_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
  B  B0  1  0.3  0.0  0.3  1.0
  Ru  Ru1  1  0.37  0.47  0.37  1.0
  Au  Au2  1  0.18  0.47  0.18  1.0
  Au  Au3  1  0.58  0.0  0.58  1.0

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