data_CoAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.03
_cell_angle_alpha   100.75
_cell_angle_beta   100.75
_cell_angle_gamma   33.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAu3
_chemical_formula_sum   'Co1 Au3'
_cell_volume   65.95
_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  Co3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.7  0.0  0.76  1.0
  Au  Au1  1  0.71  0.0  0.17  1.0
  Au  Au2  1  0.2  0.0  0.47  1.0

data_CoAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.91
_cell_length_c   5.03
_cell_angle_alpha   100.75
_cell_angle_beta   90.0
_cell_angle_gamma   106.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAu3
_chemical_formula_sum   'Co1 Au3'
_cell_volume   65.95
_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  0.0  0.0  1.0
  Au  Au1  1  0.0  0.29  0.83  1.0
  Au  Au2  1  0.0  0.3  0.24  1.0
  Au  Au3  1  0.0  0.8  0.53  1.0

Co Au Au Au