data_LiP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.79
_cell_angle_alpha   102.46
_cell_angle_beta   102.46
_cell_angle_gamma   40.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP2Au
_chemical_formula_sum   'Li1 P2 Au1'
_cell_volume   63.22
_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  0.0  1.0
  P  P2  1  0.17  0.0  0.85  1.0
  P  P3  1  0.26  0.0  0.81  1.0
  Au  Au0  1  0.71  0.0  0.33  1.0

data_LiP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.55
_cell_length_c   4.79
_cell_angle_alpha   102.46
_cell_angle_beta   90.0
_cell_angle_gamma   110.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP2Au
_chemical_formula_sum   'Li1 P2 Au1'
_cell_volume   63.22
_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  0.0  1.0
  P  P1  1  0.0  0.74  0.19  1.0
  P  P2  1  0.0  0.83  0.15  1.0
  Au  Au3  1  0.0  0.29  0.67  1.0

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