data_Li17Zn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li17Zn12
_chemical_formula_sum   'Li17 Zn12'
_cell_volume   467.79
_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  0.65  0.36  0.35  1.0
  Li  Li1  1  0.35  0.36  0.65  1.0
  Li  Li2  1  0.35  0.42  0.35  1.0
  Li  Li3  1  0.54  0.53  0.54  1.0
  Li  Li4  1  0.36  0.65  0.35  1.0
  Li  Li5  1  0.36  0.35  0.65  1.0
  Li  Li6  1  0.53  0.54  0.54  1.0
  Li  Li7  1  0.42  0.35  0.35  1.0
  Li  Li8  1  0.54  0.54  0.53  1.0
  Li  Li9  1  0.35  0.35  0.42  1.0
  Li  Li10  1  0.65  0.35  0.36  1.0
  Li  Li11  1  0.35  0.65  0.36  1.0
  Li  Li12  1  0.14  0.14  0.86  1.0
  Li  Li13  1  0.86  0.14  0.14  1.0
  Li  Li14  1  0.75  0.75  0.75  1.0
  Li  Li15  1  0.14  0.86  0.14  1.0
  Li  Li16  1  0.0  0.0  0.0  1.0
  Zn  Zn17  1  0.9  0.73  0.1  1.0
  Zn  Zn18  1  0.1  0.73  0.9  1.0
  Zn  Zn19  1  0.99  0.16  0.99  1.0
  Zn  Zn20  1  0.9  0.05  0.9  1.0
  Zn  Zn21  1  0.73  0.9  0.1  1.0
  Zn  Zn22  1  0.73  0.1  0.9  1.0
  Zn  Zn23  1  0.05  0.9  0.9  1.0
  Zn  Zn24  1  0.16  0.99  0.99  1.0
  Zn  Zn25  1  0.9  0.9  0.05  1.0
  Zn  Zn26  1  0.99  0.99  0.16  1.0
  Zn  Zn27  1  0.9  0.1  0.73  1.0
  Zn  Zn28  1  0.1  0.9  0.73  1.0

data_Li17Zn12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.83
_cell_length_b   13.83
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li17Zn12
_chemical_formula_sum   'Li51 Zn36'
_cell_volume   1403.38
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.2  0.09  0.45  1.0
  Li  Li1  9  0.0  0.01  0.54  1.0
  Li  Li2  9  0.05  0.02  0.37  1.0
  Li  Li3  9  0.09  0.19  0.05  1.0
  Li  Li4  3  0.0  0.0  -0.0  1.0
  Li  Li5  3  0.0  0.0  0.75  1.0
  Zn  Zn6  18  0.16  0.48  0.58  1.0
  Zn  Zn7  9  0.1  0.05  0.95  1.0
  Zn  Zn8  9  0.11  0.05  0.05  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn