data_Zr2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAu
_chemical_formula_sum   'Zr2 Ni1 Au1'
_cell_volume   74.05
_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  0.51  0.91  0.6  1.0
  Zr  Zr3  1  0.51  0.09  0.6  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.02  0.0  0.0  1.0

data_Zr2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   103.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAu
_chemical_formula_sum   'Zr2 Ni1 Au1'
_cell_volume   74.05
_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  0.6  0.51  0.09  1.0
  Zr  Zr1  1  0.6  0.51  0.91  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.02  0.0  1.0

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