data_ZrZnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   121.66
_cell_angle_beta   121.66
_cell_angle_gamma   87.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnAu2
_chemical_formula_sum   'Zr1 Zn1 Au2'
_cell_volume   72.1
_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  0.3  0.0  0.71  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.41  1.0
  Au  Au1  1  0.0  0.3  0.71  1.0

data_ZrZnAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.71
_cell_angle_alpha   119.17
_cell_angle_beta   119.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnAu2
_chemical_formula_sum   'Zr1 Zn1 Au2'
_cell_volume   72.1
_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  0.29  0.0  0.59  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.59  0.0  0.59  1.0
  Au  Au3  1  0.59  0.3  0.59  1.0

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