data_LiCo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   128.48
_cell_angle_beta   128.48
_cell_angle_gamma   75.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Au
_chemical_formula_sum   'Li1 Co2 Au1'
_cell_volume   52.03
_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
  Co  Co1  1  0.0  0.0  0.5  1.0
  Co  Co2  1  0.0  0.93  0.75  1.0
  Au  Au0  1  0.93  0.0  0.75  1.0

data_LiCo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.44
_cell_angle_alpha   115.76
_cell_angle_beta   115.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Au
_chemical_formula_sum   'Li1 Co2 Au1'
_cell_volume   52.03
_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
  Co  Co1  1  0.5  0.5  0.5  1.0
  Co  Co2  1  0.82  0.75  0.82  1.0
  Au  Au3  1  0.75  0.82  0.82  1.0

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