data_Zr2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.93
_cell_angle_alpha   103.93
_cell_angle_beta   103.93
_cell_angle_gamma   37.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAu
_chemical_formula_sum   'Zr2 Ni1 Au1'
_cell_volume   74.31
_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  0.22  0.0  0.55  1.0
  Zr  Zr3  1  0.85  0.0  0.37  1.0
  Ni  Ni1  1  0.41  0.0  0.66  1.0
  Au  Au0  1  0.29  0.0  0.36  1.0

data_Zr2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.93
_cell_length_c   5.05
_cell_angle_alpha   103.93
_cell_angle_beta   108.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAu
_chemical_formula_sum   'Zr2 Ni1 Au1'
_cell_volume   74.31
_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  0.0  0.37  0.85  1.0
  Zr  Zr1  1  0.0  0.55  0.22  1.0
  Ni  Ni2  1  0.0  0.66  0.41  1.0
  Au  Au3  1  0.0  0.36  0.29  1.0

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