data_ZrCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.39
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Au
_chemical_formula_sum   'Zr1 Cu2 Au1'
_cell_volume   65.0
_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  0.11  1.0
  Cu  Cu1  1  0.0  0.0  0.16  1.0
  Cu  Cu2  1  0.49  0.7  0.35  1.0
  Au  Au0  1  0.49  0.7  0.05  1.0

data_ZrCu2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   2.97
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrCu2Au
_chemical_formula_sum   'Zr1 Cu2 Au1'
_cell_volume   65.0
_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
  Zr  Zr0  1  0.0  0.0  0.11  1.0
  Cu  Cu1  1  0.0  0.0  0.16  1.0
  Cu  Cu2  1  0.7  0.5  0.35  1.0
  Au  Au3  1  0.7  0.5  0.05  1.0

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