data_ZnAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAu3
_chemical_formula_sum   'Zn1 Au3'
_cell_volume   71.38
_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  0.0  1.0
  Au  Au0  1  0.99  0.0  0.91  1.0
  Au  Au1  1  0.99  0.0  0.35  1.0
  Au  Au2  1  0.0  0.0  0.13  1.0

data_ZnAu3
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.98
_cell_length_b   4.34
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   ZnAu3
_chemical_formula_sum   'Zn2 Au6'
_cell_volume   142.76
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.0  1.0
  Au  Au1  2  0.0  0.0  0.09  1.0
  Au  Au2  2  0.0  0.0  0.65  1.0
  Au  Au3  2  0.0  0.0  0.87  1.0

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