data_ZrCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.71
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuAu2
_chemical_formula_sum   'Zr1 Cu1 Au2'
_cell_volume   72.72
_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  0.69  0.36  0.99  1.0
  Cu  Cu2  1  0.08  0.0  0.59  1.0
  Au  Au0  1  0.13  0.0  0.19  1.0
  Au  Au1  1  0.18  0.36  0.44  1.0

data_ZrCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.71
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuAu2
_chemical_formula_sum   'Zr1 Cu1 Au2'
_cell_volume   72.72
_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  Zr0  1  0.69  0.36  0.99  1.0
  Cu  Cu1  1  0.08  0.0  0.59  1.0
  Au  Au2  1  0.13  0.0  0.19  1.0
  Au  Au3  1  0.18  0.36  0.44  1.0

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