data_Li3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Zn
_chemical_formula_sum   'Li6 Zn2'
_cell_volume   129.37
_cell_formula_units_Z   2
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  0.71  0.35  0.2  1.0
  Li  Li1  1  0.71  0.65  0.07  1.0
  Li  Li2  1  0.72  0.03  0.2  1.0
  Li  Li3  1  0.69  0.97  0.07  1.0
  Li  Li4  1  0.69  0.03  0.2  1.0
  Li  Li5  1  0.72  0.97  0.07  1.0
  Zn  Zn6  1  0.71  0.18  0.07  1.0
  Zn  Zn7  1  0.71  0.82  0.2  1.0

data_Li3Zn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.27
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   95.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3Zn
_chemical_formula_sum   'Li6 Zn2'
_cell_volume   129.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.48  0.03  1.0
  Li  Li1  2  0.07  0.5  0.35  1.0
  Li  Li2  2  0.07  0.52  0.03  1.0
  Zn  Zn3  2  0.07  0.5  0.82  1.0

Li Li Li Li Li Li Zn Zn
Li Li Li Li Li Li Zn Zn 0 6 o o o 1 7 o o o 2 4 o o o 2 6 o o o 2 7 o - o 3 5 o o o 3 6 o + o 3 7 o o o 4 6 o o o 4 7 o - o 5 6 o + o 5 7 o o o 