data_LiZr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.51
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Au
_chemical_formula_sum   'Li1 Zr2 Au1'
_cell_volume   77.77
_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  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.13  0.26  0.43  1.0
  Zr  Zr3  1  0.89  0.26  0.25  1.0
  Au  Au0  1  0.49  0.0  0.84  1.0

data_LiZr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.51
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Au
_chemical_formula_sum   'Li1 Zr2 Au1'
_cell_volume   77.77
_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
  Zr  Zr1  1  0.13  0.26  0.43  1.0
  Zr  Zr2  1  0.89  0.26  0.25  1.0
  Au  Au3  1  0.49  0.0  0.84  1.0

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