data_CuBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.19
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   104.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAu2
_chemical_formula_sum   'Cu1 B1 Au2'
_cell_volume   59.57
_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
  Cu  Cu3  1  0.92  0.0  0.81  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.24  0.6  0.32  1.0
  Au  Au1  1  0.6  0.6  0.3  1.0

data_CuBAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.32
_cell_length_c   5.81
_cell_angle_alpha   104.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAu2
_chemical_formula_sum   'Cu1 B1 Au2'
_cell_volume   59.57
_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
  Cu  Cu0  1  0.0  0.08  0.19  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.4  0.4  0.7  1.0
  Au  Au3  1  0.4  0.76  0.68  1.0

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