data_Li2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.12
_cell_length_b   10.12
_cell_length_c   10.12
_cell_angle_alpha   16.72
_cell_angle_beta   16.72
_cell_angle_gamma   16.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li2 Zr1 Zn1'
_cell_volume   74.89
_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  0.22  1.0
  Li  Li1  1  0.0  0.0  0.71  1.0
  Zr  Zr3  1  0.0  0.0  0.97  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_Li2ZrZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   99.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li4 Zr2 Zn2'
_cell_volume   149.77
_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  0.29  1.0
  Li  Li1  2  0.0  0.0  0.78  1.0
  Zr  Zr2  2  0.0  0.0  0.03  1.0
  Zn  Zn3  2  0.0  0.0  0.0  1.0

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