data_Co3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Au
_chemical_formula_sum   'Co6 Au2'
_cell_volume   101.88
_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  0.0  0.42  0.16  1.0
  Co  Co3  1  0.64  0.16  0.05  1.0
  Co  Co4  1  0.41  0.87  0.16  1.0
  Co  Co5  1  0.23  0.71  0.05  1.0
  Co  Co6  1  0.59  0.87  0.16  1.0
  Co  Co7  1  0.06  0.71  0.05  1.0
  Au  Au0  1  0.64  0.53  0.16  1.0
  Au  Au1  1  0.0  0.05  0.05  1.0

data_Co3Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.21
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Co3Au
_chemical_formula_sum   'Co6 Au2'
_cell_volume   101.88
_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  0.05  0.09  0.58  1.0
  Co  Co1  2  0.05  0.27  0.58  1.0
  Co  Co2  2  0.05  0.68  0.13  1.0
  Au  Au3  2  0.05  0.32  0.24  1.0

Co Co Co Co Co Co Au Au