data_La17Zn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   9.97
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La17Zn12
_chemical_formula_sum   'La17 Zn12'
_cell_volume   762.51
_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
  La  La0  1  0.63  0.49  0.63  1.0
  La  La1  1  0.13  0.73  0.13  1.0
  La  La2  1  0.63  0.02  0.37  1.0
  La  La3  1  0.37  0.02  0.63  1.0
  La  La4  1  0.63  0.37  0.02  1.0
  La  La5  1  0.37  0.63  0.02  1.0
  La  La6  1  0.13  0.13  0.73  1.0
  La  La7  1  0.63  0.63  0.49  1.0
  La  La8  1  0.02  0.37  0.63  1.0
  La  La9  1  0.02  0.63  0.37  1.0
  La  La10  1  0.49  0.63  0.63  1.0
  La  La11  1  0.73  0.13  0.13  1.0
  La  La12  1  0.94  0.06  0.94  1.0
  La  La13  1  0.81  0.81  0.81  1.0
  La  La14  1  0.94  0.94  0.06  1.0
  La  La15  1  0.06  0.94  0.94  1.0
  La  La16  1  0.0  0.0  0.0  1.0
  Zn  Zn17  1  0.67  0.3  0.67  1.0
  Zn  Zn18  1  0.09  0.06  0.09  1.0
  Zn  Zn19  1  0.91  0.45  0.09  1.0
  Zn  Zn20  1  0.09  0.45  0.91  1.0
  Zn  Zn21  1  0.91  0.09  0.45  1.0
  Zn  Zn22  1  0.09  0.91  0.45  1.0
  Zn  Zn23  1  0.09  0.09  0.06  1.0
  Zn  Zn24  1  0.67  0.67  0.3  1.0
  Zn  Zn25  1  0.45  0.09  0.91  1.0
  Zn  Zn26  1  0.45  0.91  0.09  1.0
  Zn  Zn27  1  0.3  0.67  0.67  1.0
  Zn  Zn28  1  0.06  0.09  0.09  1.0

data_La17Zn12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.28
_cell_length_b   16.28
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La17Zn12
_chemical_formula_sum   'La51 Zn36'
_cell_volume   2287.52
_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
  La  La0  18  0.01  0.38  0.01  1.0
  La  La1  9  0.05  0.09  0.58  1.0
  La  La2  9  0.07  0.54  0.66  1.0
  La  La3  9  0.08  0.04  0.98  1.0
  La  La4  3  0.0  0.0  0.0  1.0
  La  La5  3  0.0  0.0  0.81  1.0
  Zn  Zn6  18  0.1  0.36  0.82  1.0
  Zn  Zn7  9  0.01  0.02  0.08  1.0
  Zn  Zn8  9  0.09  0.54  0.21  1.0

La La La La La La La La La La La La La La La La La Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
La17Zn12 crystallizes in the trigonal R3m space group. There are six inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one La(5) and one Zn(1) atom. The La(1)-La(5) bond length is 2.65 Å. The La(1)-Zn(1) bond length is 2.19 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent Zn(3) atoms. There are two shorter (2.68 Å) and two longer (3.39 Å) La(2)-Zn(3) bond lengths. In the third La site, La(3) is bonded in a 3-coordinate geometry to two equivalent Zn(1) and two equivalent Zn(3) atoms. There is one shorter (3.11 Å) and one longer (3.53 Å) La(3)-Zn(1) bond length. There is one shorter (2.39 Å) and one longer (2.46 Å) La(3)-Zn(3) bond length. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one La(5) and one La(6) atom. The La(4)-La(5) bond length is 1.99 Å. The La(4)-La(6) bond length is 1.11 Å. In the fifth La site, La(5) is bonded in a pentagonal bipyramidal geometry to one La(6), three equivalent La(1), and three equivalent La(4) atoms. The La(5)-La(6) bond length is 1.86 Å. In the sixth La site, La(6) is bonded in a 3-coordinate geometry to one La(5), three equivalent La(4), and three equivalent Zn(2) atoms. All La(6)-Zn(2) bond lengths are 0.81 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one La(6) atom. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to two equivalent La(2) and two equivalent La(3) atoms.