data_Zr2AgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AgAu
_chemical_formula_sum   'Zr2 Ag1 Au1'
_cell_volume   79.97
_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  0.53  0.53  0.32  1.0
  Zr  Zr3  1  0.53  0.53  0.17  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.24  1.0

data_Zr2AgAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AgAu
_chemical_formula_sum   'Zr4 Ag2 Au2'
_cell_volume   159.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.03  0.5  0.17  1.0
  Zr  Zr1  2  0.03  0.5  0.32  1.0
  Ag  Ag2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.24  1.0

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