data_Mn22Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn22Au
_chemical_formula_sum   'Mn44 Au2'
_cell_volume   526.22
_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  Mn2  1  0.57  0.52  0.25  1.0
  Mn  Mn3  1  0.25  0.52  0.57  1.0
  Mn  Mn4  1  0.25  0.29  0.25  1.0
  Mn  Mn5  1  0.57  0.29  0.57  1.0
  Mn  Mn6  1  0.52  0.57  0.25  1.0
  Mn  Mn7  1  0.52  0.25  0.57  1.0
  Mn  Mn8  1  0.29  0.57  0.57  1.0
  Mn  Mn9  1  0.29  0.25  0.25  1.0
  Mn  Mn10  1  0.57  0.57  0.29  1.0
  Mn  Mn11  1  0.25  0.25  0.29  1.0
  Mn  Mn12  1  0.57  0.25  0.52  1.0
  Mn  Mn13  1  0.25  0.57  0.52  1.0
  Mn  Mn14  1  0.77  0.09  0.05  1.0
  Mn  Mn15  1  0.05  0.09  0.77  1.0
  Mn  Mn16  1  0.77  0.73  0.77  1.0
  Mn  Mn17  1  0.05  0.73  0.05  1.0
  Mn  Mn18  1  0.77  0.05  0.09  1.0
  Mn  Mn19  1  0.05  0.77  0.09  1.0
  Mn  Mn20  1  0.05  0.05  0.73  1.0
  Mn  Mn21  1  0.77  0.77  0.73  1.0
  Mn  Mn22  1  0.73  0.05  0.05  1.0
  Mn  Mn23  1  0.73  0.77  0.77  1.0
  Mn  Mn24  1  0.09  0.77  0.05  1.0
  Mn  Mn25  1  0.09  0.05  0.77  1.0
  Mn  Mn26  1  0.64  0.41  0.41  1.0
  Mn  Mn27  1  0.18  0.41  0.41  1.0
  Mn  Mn28  1  0.41  0.41  0.18  1.0
  Mn  Mn29  1  0.41  0.41  0.64  1.0
  Mn  Mn30  1  0.41  0.64  0.41  1.0
  Mn  Mn31  1  0.41  0.18  0.41  1.0
  Mn  Mn32  1  0.61  0.61  0.38  1.0
  Mn  Mn33  1  0.61  0.61  0.84  1.0
  Mn  Mn34  1  0.84  0.61  0.61  1.0
  Mn  Mn35  1  0.38  0.61  0.61  1.0
  Mn  Mn36  1  0.61  0.38  0.61  1.0
  Mn  Mn37  1  0.61  0.84  0.61  1.0
  Mn  Mn38  1  0.81  0.81  0.6  1.0
  Mn  Mn39  1  0.6  0.81  0.81  1.0
  Mn  Mn40  1  0.6  0.6  0.6  1.0
  Mn  Mn41  1  0.81  0.6  0.81  1.0
  Mn  Mn42  1  0.81  0.81  0.01  1.0
  Mn  Mn43  1  0.01  0.81  0.81  1.0
  Mn  Mn44  1  0.01  0.01  0.01  1.0
  Mn  Mn45  1  0.81  0.01  0.81  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.2  0.2  0.2  1.0

data_Mn22Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   22.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn22Au
_chemical_formula_sum   'Mn132 Au6'
_cell_volume   1578.66
_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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  18  0.2  0.08  0.55  1.0
  Mn  Mn1  18  0.2  0.08  0.03  1.0
  Mn  Mn2  9  0.01  0.03  0.73  1.0
  Mn  Mn3  9  0.03  0.01  0.25  1.0
  Mn  Mn4  9  0.07  0.14  0.13  1.0
  Mn  Mn5  9  0.08  0.15  0.31  1.0
  Mn  Mn6  9  0.08  0.15  0.52  1.0
  Mn  Mn7  9  0.14  0.07  0.26  1.0
  Mn  Mn8  9  0.15  0.08  0.67  1.0
  Mn  Mn9  9  0.15  0.08  0.46  1.0
  Mn  Mn10  9  0.18  0.09  0.52  1.0
  Mn  Mn11  9  0.21  0.11  0.06  1.0
  Mn  Mn12  3  0.0  0.0  0.4  1.0
  Mn  Mn13  3  0.0  0.0  0.99  1.0
  Au  Au14  3  0.0  0.0  0.0  1.0
  Au  Au15  3  0.0  0.0  0.8  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Au Au
Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Au Au 0 4 o o o 0 8 o o o 0 24 o o o 1 11 o o o 1 6 o o o 1 27 o o o 2 9 o o o 2 7 o o o 2 25 o o o 2 26 o o o 2 29 o o o 2 45 o o o 3 10 o o o 3 5 o o o 3 24 o o o 3 27 o o o 3 34 o o o 4 8 o o o 4 28 o o o 5 10 o o o 5 27 o o o 6 11 o o o 6 27 o o o 6 28 o o o 6 33 o o o 7 9 o o o 7 25 o o o 7 26 o o o 7 29 o o o 7 45 o o o 8 24 o o o 8 28 o o o 8 30 o o o 9 25 o o o 9 26 o o o 9 29 o o o 9 45 o o o 10 24 o o o 11 28 o o o 12 16 o o o 12 20 o o o 13 23 o o o 13 18 o o o 14 21 o o o 14 19 o o o 14 31 o o o 14 32 o o o 14 39 o o o 15 22 o o o 15 17 o o o 15 40 - o o 15 41 o o - 16 20 o o o 17 22 o o o 18 23 o o o 18 41 o - o 18 43 - o o 19 21 o o o 19 32 o o o 19 35 o o o 19 36 o o o 20 40 o - o 20 43 o o - 21 31 o o o 21 35 o o o 21 37 o o o 24 34 o o o 24 30 o o o 25 29 o o o 25 26 o o o 26 29 o o o 27 34 o o o 27 33 o o o 28 33 o o o 28 30 o o o 30 38 o o o 31 39 o o o 31 37 o o o 31 38 o o o 32 39 o o o 32 36 o o o 32 38 o o o 33 38 o o o 34 38 o o o 35 37 o o o 35 36 o o o 35 38 o o o 40 41 + o - 40 43 o + - 41 43 - + o 42 44 o o o 
Mn22Au crystallizes in the trigonal R3m space group. There are fourteen inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(3), and one Mn(8) atom. The Mn(1)-Mn(1) bond length is 0.40 Å. The Mn(1)-Mn(3) bond length is 0.69 Å. The Mn(1)-Mn(8) bond length is 2.56 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to two equivalent Mn(2), two equivalent Mn(8), and one Au(2) atom. Both Mn(2)-Mn(2) bond lengths are 0.40 Å. Both Mn(2)-Mn(8) bond lengths are 1.84 Å. The Mn(2)-Au(2) bond length is 1.38 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Mn(9), two equivalent Mn(1), and two equivalent Mn(7) atoms. The Mn(3)-Mn(9) bond length is 1.36 Å. Both Mn(3)-Mn(7) bond lengths are 1.34 Å. In the fourth Mn site, Mn(11) is bonded in a distorted single-bond geometry to one Mn(5) and two equivalent Mn(10) atoms. The Mn(11)-Mn(5) bond length is 0.91 Å. Both Mn(11)-Mn(10) bond lengths are 1.59 Å. In the fifth Mn site, Mn(12) is bonded in a distorted hexagonal planar geometry to three equivalent Mn(10) and three equivalent Mn(9) atoms. All Mn(12)-Mn(10) bond lengths are 2.26 Å. All Mn(12)-Mn(9) bond lengths are 1.90 Å. In the sixth Mn site, Mn(13) is bonded in a 4-coordinate geometry to two equivalent Mn(13) and two equivalent Mn(6) atoms. Both Mn(13)-Mn(13) bond lengths are 1.85 Å. Both Mn(13)-Mn(6) bond lengths are 2.07 Å. In the seventh Mn site, Mn(14) is bonded in a single-bond geometry to one Au(1) atom. The Mn(14)-Au(1) bond length is 0.22 Å. In the eighth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Mn(4), one Mn(6), one Mn(8), and one Au(1) atom. The Mn(4)-Mn(4) bond length is 0.40 Å. The Mn(4)-Mn(6) bond length is 0.69 Å. The Mn(4)-Mn(8) bond length is 3.25 Å. The Mn(4)-Au(1) bond length is 1.72 Å. In the ninth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(11) and two equivalent Mn(5) atoms. Both Mn(5)-Mn(5) bond lengths are 0.40 Å. In the tenth Mn site, Mn(6) is bonded in a 2-coordinate geometry to two equivalent Mn(13) and two equivalent Mn(4) atoms. In the eleventh Mn site, Mn(7) is bonded in a 2-coordinate geometry to two equivalent Mn(3) atoms. In the twelfth Mn site, Mn(8) is bonded in a 9-coordinate geometry to one Mn(10), two equivalent Mn(1), two equivalent Mn(2), two equivalent Mn(4), and two equivalent Mn(8) atoms. The Mn(8)-Mn(10) bond length is 2.88 Å. Both Mn(8)-Mn(8) bond lengths are 2.07 Å. In the thirteenth Mn site, Mn(9) is bonded in a 1-coordinate geometry to one Mn(12) and one Mn(3) atom. In the fourteenth Mn site, Mn(10) is bonded in a 6-coordinate geometry to one Mn(12), one Mn(8), two equivalent Mn(10), and two equivalent Mn(11) atoms. Both Mn(10)-Mn(10) bond lengths are 2.07 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Mn(14) and six equivalent Mn(4) atoms. In the second Au site, Au(2) is bonded in a 3-coordinate geometry to three equivalent Mn(2) atoms.