data_Cu2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.09
_cell_angle_alpha   127.4
_cell_angle_beta   127.4
_cell_angle_gamma   49.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Au3
_chemical_formula_sum   'Cu2 Au3'
_cell_volume   78.93
_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  0.68  0.0  0.93  1.0
  Cu  Cu4  1  0.95  0.0  0.6  1.0
  Au  Au0  1  0.4  0.0  0.73  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.23  0.0  0.8  1.0

data_Cu2Au3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.79
_cell_length_c   4.96
_cell_angle_alpha   77.33
_cell_angle_beta   66.23
_cell_angle_gamma   65.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Au3
_chemical_formula_sum   'Cu2 Au3'
_cell_volume   78.93
_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  0.35  0.6  1.0
  Cu  Cu1  1  0.0  0.75  0.93  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.43  0.8  1.0
  Au  Au4  1  0.0  0.67  0.73  1.0

Cu Cu Au Au Au
Cu Cu Au Au Au 0 2 o o o 0 3 + o + 1 4 + o o 2 4 o o o 