data_Zn2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21
_cell_length_b   11.21
_cell_length_c   11.21
_cell_angle_alpha   15.23
_cell_angle_beta   15.23
_cell_angle_gamma   15.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Au3
_chemical_formula_sum   'Zn2 Au3'
_cell_volume   84.65
_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
  Zn  Zn3  1  0.0  0.0  0.25  1.0
  Zn  Zn4  1  0.0  0.0  0.98  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.78  1.0
  Au  Au2  1  0.0  0.0  0.46  1.0

data_Zn2Au3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   98.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2Au3
_chemical_formula_sum   'Zn4 Au6'
_cell_volume   169.3
_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
  Zn  Zn0  2  0.0  0.0  0.02  1.0
  Zn  Zn1  2  0.0  0.0  0.75  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.22  1.0
  Au  Au4  2  0.0  0.0  0.54  1.0

Zn Zn Au Au Au
Zn Zn Au Au Au 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o - 0 4 o o o 1 2 o o + 1 3 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 4 4 o + - 4 4 + - o 4 4 + o - 