data_CoBiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.98
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBiAu2
_chemical_formula_sum   'Co1 Bi1 Au2'
_cell_volume   76.8
_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  0.12  0.0  0.06  1.0
  Bi  Bi2  1  0.51  0.99  0.08  1.0
  Au  Au0  1  0.01  0.99  0.12  1.0
  Au  Au1  1  0.27  0.0  0.11  1.0

data_CoBiAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   3.98
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CoBiAu2
_chemical_formula_sum   'Co1 Bi1 Au2'
_cell_volume   76.8
_cell_formula_units_Z   1
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  1  0.12  0.0  0.06  1.0
  Bi  Bi1  1  0.51  0.0  0.08  1.0
  Au  Au2  1  0.01  0.0  0.12  1.0
  Au  Au3  1  0.27  0.0  0.11  1.0

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