data_SnPAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPAu
_chemical_formula_sum   'Sn1 P1 Au1'
_cell_volume   65.86
_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
  Sn  Sn2  1  0.0  0.44  0.94  1.0
  P  P1  1  0.0  0.0  0.89  1.0
  Au  Au0  1  0.11  0.22  0.43  1.0

data_SnPAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPAu
_chemical_formula_sum   'Sn1 P1 Au1'
_cell_volume   65.86
_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
  Sn  Sn0  1  0.0  0.44  0.94  1.0
  P  P1  1  0.0  0.0  0.89  1.0
  Au  Au2  1  0.11  0.22  0.43  1.0

Sn P Au
Sn P Au 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o o 1 2 o o + 