data_Co2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.66
_cell_angle_alpha   100.11
_cell_angle_beta   100.11
_cell_angle_gamma   34.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2CuAu
_chemical_formula_sum   'Co2 Cu1 Au1'
_cell_volume   52.44
_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
  Co  Co1  1  0.65  0.0  0.42  1.0
  Co  Co2  1  0.51  0.0  0.51  1.0
  Cu  Cu3  1  0.88  0.0  0.35  1.0
  Au  Au0  1  0.18  0.0  0.18  1.0

data_Co2CuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.48
_cell_length_c   4.66
_cell_angle_alpha   100.11
_cell_angle_beta   90.0
_cell_angle_gamma   107.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2CuAu
_chemical_formula_sum   'Co2 Cu1 Au1'
_cell_volume   52.44
_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
  Co  Co0  1  0.0  0.35  0.58  1.0
  Co  Co1  1  0.0  0.49  0.49  1.0
  Cu  Cu2  1  0.0  0.12  0.65  1.0
  Au  Au3  1  0.0  0.82  0.82  1.0

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