data_LiFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeAu
_chemical_formula_sum   'Li1 Fe1 Au1'
_cell_volume   45.8
_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  Li2  1  0.0  0.0  0.52  1.0
  Fe  Fe1  1  0.0  0.61  0.28  1.0
  Au  Au0  1  0.4  0.81  0.76  1.0

data_LiFeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeAu
_chemical_formula_sum   'Li1 Fe1 Au1'
_cell_volume   45.8
_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  0.52  1.0
  Fe  Fe1  1  0.0  0.61  0.28  1.0
  Au  Au2  1  0.4  0.81  0.76  1.0

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