data_CaCdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   39.56
_cell_angle_beta   39.56
_cell_angle_gamma   39.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdAu2
_chemical_formula_sum   'Ca1 Cd1 Au2'
_cell_volume   98.63
_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  0.69  1.0
  Cd  Cd3  1  0.0  0.0  0.89  1.0
  Au  Au0  1  0.0  0.0  0.12  1.0
  Au  Au1  1  0.0  0.0  0.08  1.0

data_CaCdAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.58
_cell_length_b   4.38
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   113.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCdAu2
_chemical_formula_sum   'Ca2 Cd2 Au4'
_cell_volume   197.26
_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  0.31  1.0
  Cd  Cd1  2  -0.0  0.0  0.11  1.0
  Au  Au2  2  -0.0  0.0  0.88  1.0
  Au  Au3  2  -0.0  0.0  0.92  1.0

Ca Cd Au Au
Ca Cd Au Au 0 1 o o o 1 3 o o + 1 2 o o + 2 3 o o o 