data_BPdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.16
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   110.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPdAu2
_chemical_formula_sum   'B1 Pd1 Au2'
_cell_volume   61.49
_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  0.83  0.0  0.16  1.0
  Pd  Pd3  1  0.09  0.58  0.54  1.0
  Au  Au0  1  0.07  0.0  0.12  1.0
  Au  Au1  1  0.15  0.58  0.54  1.0

data_BPdAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.97
_cell_length_c   5.25
_cell_angle_alpha   110.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPdAu2
_chemical_formula_sum   'B1 Pd1 Au2'
_cell_volume   61.49
_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  0.17  0.84  1.0
  Pd  Pd1  1  0.42  0.91  0.46  1.0
  Au  Au2  1  0.0  0.93  0.88  1.0
  Au  Au3  1  0.42  0.85  0.46  1.0

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