data_CaCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAu2
_chemical_formula_sum   'Ca1 Cu1 Au2'
_cell_volume   78.3
_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
  Ca  Ca2  1  0.0  0.0  0.02  1.0
  Cu  Cu3  1  0.79  0.79  0.95  1.0
  Au  Au0  1  0.0  0.0  0.91  1.0
  Au  Au1  1  0.79  0.79  0.44  1.0

data_CaCuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCuAu2
_chemical_formula_sum   'Ca2 Cu2 Au4'
_cell_volume   156.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.02  1.0
  Cu  Cu1  2  0.29  0.5  0.95  1.0
  Au  Au2  2  0.0  0.0  0.91  1.0
  Au  Au3  2  0.29  0.5  0.44  1.0

Ca Cu Au Au
Ca Cu Au Au 0 2 o o - 0 1 - - - 0 3 - - o 0 3 - - - 1 2 + + o 1 3 o o + 1 3 o o o 2 3 - - + 2 3 - - o 3 3 + o o 3 3 o + o 