data_Co3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   4.19
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Au
_chemical_formula_sum   'Co3 Au1'
_cell_volume   51.76
_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  0.35  0.0  0.64  1.0
  Co  Co2  1  0.0  0.09  0.3  1.0
  Co  Co3  1  0.0  0.0  0.68  1.0
  Au  Au0  1  0.35  0.09  0.02  1.0

data_Co3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.19
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Au
_chemical_formula_sum   'Co3 Au1'
_cell_volume   51.76
_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  0.09  0.3  1.0
  Co  Co1  1  0.0  0.0  0.68  1.0
  Co  Co2  1  0.35  0.0  0.64  1.0
  Au  Au3  1  0.35  0.09  0.02  1.0

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