data_B2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.4
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PdAu
_chemical_formula_sum   'B2 Pd1 Au1'
_cell_volume   55.52
_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  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.39  0.0  0.94  1.0
  Pd  Pd3  1  0.39  0.7  0.0  1.0
  Au  Au0  1  0.0  0.7  0.94  1.0

data_B2PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.4
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PdAu
_chemical_formula_sum   'B2 Pd1 Au1'
_cell_volume   55.52
_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  0.0  0.0  0.0  1.0
  B  B1  1  0.39  0.0  0.94  1.0
  Pd  Pd2  1  0.39  0.7  0.0  1.0
  Au  Au3  1  0.0  0.7  0.94  1.0

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