data_Zn2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.56
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PAu
_chemical_formula_sum   'Zn2 P1 Au1'
_cell_volume   67.68
_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  0.7  0.78  0.76  1.0
  Zn  Zn3  1  0.97  0.78  0.11  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.34  0.0  0.44  1.0

data_Zn2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.56
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PAu
_chemical_formula_sum   'Zn2 P1 Au1'
_cell_volume   67.68
_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  Zn0  1  0.7  0.78  0.76  1.0
  Zn  Zn1  1  0.97  0.78  0.11  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.34  0.0  0.44  1.0

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