data_Li2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li2 Zr1 Zn1'
_cell_volume   74.59
_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  0.18  1.0
  Li  Li1  1  0.48  0.48  0.39  1.0
  Zr  Zr3  1  0.48  0.48  0.12  1.0
  Zn  Zn2  1  0.0  0.0  0.09  1.0

data_Li2ZrZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li4 Zr2 Zn2'
_cell_volume   149.19
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Li  Li1  2  0.48  0.0  0.39  1.0
  Zr  Zr2  2  0.48  0.0  0.12  1.0
  Zn  Zn3  2  0.0  0.0  0.09  1.0

Li Li Zr Zn
Li Li Zr Zn 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 