data_CuB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.57
_cell_angle_alpha   125.54
_cell_angle_beta   125.54
_cell_angle_gamma   44.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Au
_chemical_formula_sum   'Cu1 B2 Au1'
_cell_volume   50.3
_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  0.44  0.0  0.06  1.0
  B  B1  1  0.87  0.0  0.38  1.0
  B  B2  1  0.58  0.0  0.27  1.0
  Au  Au0  1  0.37  0.0  0.11  1.0

data_CuB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.06
_cell_length_c   4.6
_cell_angle_alpha   79.7
_cell_angle_beta   70.35
_cell_angle_gamma   67.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Au
_chemical_formula_sum   'Cu1 B2 Au1'
_cell_volume   50.3
_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  0.38  0.06  1.0
  B  B1  1  0.0  0.31  0.27  1.0
  B  B2  1  0.0  0.5  0.38  1.0
  Au  Au3  1  0.0  0.26  0.11  1.0

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