data_LiFeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeAu2
_chemical_formula_sum   'Li1 Fe1 Au2'
_cell_volume   61.59
_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  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.61  1.0
  Au  Au0  1  0.46  0.46  0.79  1.0
  Au  Au1  1  0.46  0.46  0.43  1.0

data_LiFeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFeAu2
_chemical_formula_sum   'Li2 Fe2 Au4'
_cell_volume   123.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.61  1.0
  Au  Au2  2  0.46  0.0  0.43  1.0
  Au  Au3  2  0.46  0.0  0.79  1.0

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