data_LiP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.53
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP2Au
_chemical_formula_sum   'Li1 P2 Au1'
_cell_volume   63.19
_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
  Li  Li1  1  0.0  0.0  0.39  1.0
  P  P2  1  0.37  0.26  0.94  1.0
  P  P3  1  0.37  0.0  0.02  1.0
  Au  Au0  1  0.37  0.26  0.33  1.0

data_LiP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.53
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP2Au
_chemical_formula_sum   'Li1 P2 Au1'
_cell_volume   63.19
_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
  Li  Li0  1  0.0  0.0  0.39  1.0
  P  P1  1  0.37  0.0  0.02  1.0
  P  P2  1  0.37  0.26  0.94  1.0
  Au  Au3  1  0.37  0.26  0.33  1.0

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