data_LiZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.24
_cell_length_c   3.38
_cell_angle_alpha   71.49
_cell_angle_beta   70.87
_cell_angle_gamma   37.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrAu
_chemical_formula_sum   'Li1 Zr1 Au1'
_cell_volume   53.45
_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  0.37  0.41  0.29  1.0
  Zr  Zr2  1  0.37  0.41  0.22  1.0
  Au  Au0  1  0.37  0.41  0.17  1.0

data_LiZrAu
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.38
_cell_length_b   9.34
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   LiZrAu
_chemical_formula_sum   'Li2 Zr2 Au2'
_cell_volume   106.91
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.3  1.0
  Zr  Zr1  2  0.0  0.0  0.37  1.0
  Au  Au2  2  0.0  0.0  0.42  1.0

Li Zr Au
Li Zr Au 0 1 o o o 1 2 o o o 