data_LiYAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.55
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   91.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYAu2
_chemical_formula_sum   'Li1 Y1 Au2'
_cell_volume   79.72
_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  0.0  1.0
  Y  Y3  1  0.93  0.0  0.25  1.0
  Au  Au0  1  0.64  0.78  0.05  1.0
  Au  Au1  1  0.68  0.78  0.45  1.0

data_LiYAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.55
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   91.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYAu2
_chemical_formula_sum   'Li1 Y1 Au2'
_cell_volume   79.72
_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
  Y  Y1  1  0.93  0.0  0.25  1.0
  Au  Au2  1  0.64  0.78  0.05  1.0
  Au  Au3  1  0.68  0.78  0.45  1.0

Li Y Au Au
Li Y Au Au 0 2 - - o 0 1 - o o 1 2 o - o 1 3 o - o 