data_LiPAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPAu
_chemical_formula_sum   'Li2 P2 Au2'
_cell_volume   96.48
_cell_formula_units_Z   2
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  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.0  0.0  0.02  1.0
  P  P4  1  0.0  0.48  0.51  1.0
  P  P5  1  0.15  0.24  0.53  1.0
  Au  Au0  1  0.15  0.24  0.51  1.0
  Au  Au1  1  0.0  0.48  0.53  1.0

data_LiPAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPAu
_chemical_formula_sum   'Li2 P2 Au2'
_cell_volume   96.48
_cell_formula_units_Z   2
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
  Li  Li1  1  0.0  0.0  0.02  1.0
  P  P2  1  -0.0  0.48  0.51  1.0
  P  P3  1  0.15  0.24  0.53  1.0
  Au  Au4  1  -0.0  0.48  0.53  1.0
  Au  Au5  1  0.15  0.24  0.51  1.0

Li Li P P Au Au
Li Li P P Au Au 0 1 o o o 2 5 o o o 3 4 o o o 