data_MnZn13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn13
_chemical_formula_sum   'Mn2 Zn26'
_cell_volume   449.91
_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
  Mn  Mn0  1  0.12  0.12  0.12  1.0
  Mn  Mn1  1  0.04  0.04  0.04  1.0
  Zn  Zn2  1  0.61  0.28  0.08  1.0
  Zn  Zn3  1  0.55  0.28  0.08  1.0
  Zn  Zn4  1  0.61  0.88  0.08  1.0
  Zn  Zn5  1  0.55  0.88  0.08  1.0
  Zn  Zn6  1  0.08  0.55  0.88  1.0
  Zn  Zn7  1  0.08  0.61  0.88  1.0
  Zn  Zn8  1  0.08  0.55  0.28  1.0
  Zn  Zn9  1  0.08  0.61  0.28  1.0
  Zn  Zn10  1  0.88  0.08  0.61  1.0
  Zn  Zn11  1  0.88  0.08  0.55  1.0
  Zn  Zn12  1  0.28  0.08  0.61  1.0
  Zn  Zn13  1  0.28  0.08  0.55  1.0
  Zn  Zn14  1  0.08  0.96  0.61  1.0
  Zn  Zn15  1  0.08  0.96  0.55  1.0
  Zn  Zn16  1  0.08  0.2  0.61  1.0
  Zn  Zn17  1  0.08  0.2  0.55  1.0
  Zn  Zn18  1  0.96  0.61  0.08  1.0
  Zn  Zn19  1  0.96  0.55  0.08  1.0
  Zn  Zn20  1  0.2  0.61  0.08  1.0
  Zn  Zn21  1  0.2  0.55  0.08  1.0
  Zn  Zn22  1  0.61  0.08  0.96  1.0
  Zn  Zn23  1  0.55  0.08  0.96  1.0
  Zn  Zn24  1  0.61  0.08  0.2  1.0
  Zn  Zn25  1  0.55  0.08  0.2  1.0
  Zn  Zn26  1  0.08  0.08  0.08  1.0
  Zn  Zn27  1  0.0  0.0  0.0  1.0

data_MnZn13
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   21.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MnZn13
_chemical_formula_sum   'Mn6 Zn78'
_cell_volume   1349.73
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Mn  Mn0  3  0.0  0.0  0.88  1.0
  Mn  Mn1  3  0.0  0.0  0.96  1.0
  Zn  Zn2  9  0.02  0.45  0.37  1.0
  Zn  Zn3  9  0.02  0.78  0.7  1.0
  Zn  Zn4  9  0.04  0.62  0.34  1.0
  Zn  Zn5  9  0.06  0.47  0.39  1.0
  Zn  Zn6  9  0.09  0.38  0.83  1.0
  Zn  Zn7  9  0.11  0.42  0.81  1.0
  Zn  Zn8  9  0.12  0.77  0.8  1.0
  Zn  Zn9  9  0.14  0.74  0.78  1.0
  Zn  Zn10  3  0.0  0.0  0.0  1.0
  Zn  Zn11  3  0.0  0.0  0.92  1.0

Mn Mn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Mn Mn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 26 o o o 1 27 o o o 1 26 o o o 2 3 o o o 4 5 o o o 6 7 o o o 8 9 o o o 10 11 o o o 12 13 o o o 14 15 o o o 16 17 o o o 18 19 o o o 20 21 o o o 22 23 o o o 24 25 o o o 
MnZn13 crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three MnZn clusters and thirty-six Zn clusters. In each MnZn cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Zn(9) atom. The Mn(1)-Zn(9) bond length is 0.86 Å. In the second Mn site, Mn(2) is bonded in a linear geometry to one Zn(10) and one Zn(9) atom. The Mn(2)-Zn(10) bond length is 0.86 Å. The Mn(2)-Zn(9) bond length is 0.86 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(9) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. In the second Zn site, Zn(10) is bonded in a single-bond geometry to one Mn(2) atom. In each Zn cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to one Zn(2) atom. The Zn(1)-Zn(2) bond length is 0.57 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Zn(1) atom.