data_Zr2CdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   19.82
_cell_angle_beta   19.82
_cell_angle_gamma   19.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CdAu
_chemical_formula_sum   'Zr2 Cd1 Au1'
_cell_volume   88.95
_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
  Zr  Zr2  1  0.0  0.0  0.05  1.0
  Zr  Zr3  1  0.0  0.0  0.29  1.0
  Cd  Cd1  1  0.0  0.0  0.94  1.0
  Au  Au0  1  0.0  0.0  0.06  1.0

data_Zr2CdAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   3.3
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2CdAu
_chemical_formula_sum   'Zr4 Cd2 Au2'
_cell_volume   177.9
_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
  Zr  Zr0  2  0.0  0.0  0.71  1.0
  Zr  Zr1  2  0.0  0.0  0.95  1.0
  Cd  Cd2  2  0.0  0.0  0.06  1.0
  Au  Au3  2  0.0  0.0  0.94  1.0

Zr Zr Cd Au
Zr Zr Cd Au 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 2 3 o o + 