data_Na2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   48.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PAu
_chemical_formula_sum   'Na2 P1 Au1'
_cell_volume   95.44
_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
  Na  Na1  1  0.0  0.0  0.72  1.0
  Na  Na2  1  0.23  0.0  0.74  1.0
  P  P3  1  0.0  0.0  0.01  1.0
  Au  Au0  1  0.23  0.0  0.77  1.0

data_Na2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.46
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   114.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PAu
_chemical_formula_sum   'Na2 P1 Au1'
_cell_volume   95.44
_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
  Na  Na0  1  0.26  0.23  0.26  1.0
  Na  Na1  1  0.28  0.0  0.28  1.0
  P  P2  1  0.99  0.0  0.99  1.0
  Au  Au3  1  0.23  0.23  0.23  1.0

Na Na P Au
Na Na P Au 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o + 2 3 o o - 