data_Zn2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2AsAu
_chemical_formula_sum   'Zn2 As1 Au1'
_cell_volume   67.89
_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  Zn2  1  0.5  0.04  0.44  1.0
  Zn  Zn3  1  0.5  0.96  0.44  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.01  0.0  0.0  1.0

data_Zn2AsAu
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.93
_cell_length_b   2.89
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Zn2AsAu
_chemical_formula_sum   'Zn2 As1 Au1'
_cell_volume   67.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Zn0  2  0.5  0.56  0.96  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

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