data_ZrCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   18.94
_cell_angle_beta   18.94
_cell_angle_gamma   18.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuAu2
_chemical_formula_sum   'Zr1 Cu1 Au2'
_cell_volume   71.16
_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  Zr3  1  0.0  0.0  0.51  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.94  1.0
  Au  Au1  1  0.0  0.0  0.09  1.0

data_ZrCuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCuAu2
_chemical_formula_sum   'Zr2 Cu2 Au4'
_cell_volume   142.32
_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  0.49  1.0
  Cu  Cu1  2  -0.0  0.0  0.0  1.0
  Au  Au2  2  -0.0  0.0  0.06  1.0
  Au  Au3  2  -0.0  0.0  0.91  1.0

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