data_CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.63
_cell_angle_alpha   105.77
_cell_angle_beta   105.77
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAu
_chemical_formula_sum   'Co2 Au2'
_cell_volume   58.84
_cell_formula_units_Z   2
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  Co2  1  0.17  0.0  0.53  1.0
  Co  Co3  1  0.92  0.0  0.91  1.0
  Au  Au0  1  0.6  0.0  0.55  1.0
  Au  Au1  1  0.49  0.0  0.89  1.0

data_CoAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.82
_cell_length_b   4.63
_cell_length_c   4.91
_cell_angle_alpha   105.77
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoAu
_chemical_formula_sum   'Co2 Au2'
_cell_volume   58.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.31  0.12  1.0
  Au  Au1  2  0.0  0.33  0.56  1.0

Co Co Au Au
Co Co Au Au 0 1 - o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 