data_CsMg17Al11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   9.82
_cell_angle_alpha   111.31
_cell_angle_beta   111.31
_cell_angle_gamma   100.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg17Al11
_chemical_formula_sum   'Cs1 Mg17 Al11'
_cell_volume   641.41
_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
  Cs  Cs11  1  0.11  0.0  0.16  1.0
  Mg  Mg12  1  0.49  0.0  0.32  1.0
  Mg  Mg13  1  0.92  0.0  0.64  1.0
  Mg  Mg14  1  0.36  0.0  0.1  1.0
  Mg  Mg15  1  0.37  0.0  0.49  1.0
  Mg  Mg16  1  0.86  0.28  0.96  1.0
  Mg  Mg17  1  0.28  0.24  0.2  1.0
  Mg  Mg18  1  0.98  0.28  0.83  1.0
  Mg  Mg19  1  0.0  0.33  0.23  1.0
  Mg  Mg20  1  0.8  0.26  0.59  1.0
  Mg  Mg21  1  0.98  0.05  0.5  1.0
  Mg  Mg22  1  0.98  0.95  0.5  1.0
  Mg  Mg23  1  0.8  0.74  0.59  1.0
  Mg  Mg24  1  0.0  0.67  0.23  1.0
  Mg  Mg25  1  0.98  0.72  0.83  1.0
  Mg  Mg26  1  0.28  0.76  0.2  1.0
  Mg  Mg27  1  0.86  0.72  0.96  1.0
  Mg  Mg28  1  0.13  0.0  0.53  1.0
  Al  Al0  1  0.93  0.0  0.9  1.0
  Al  Al1  1  0.79  0.65  0.93  1.0
  Al  Al2  1  0.86  0.63  0.05  1.0
  Al  Al3  1  0.27  0.53  0.11  1.0
  Al  Al4  1  0.14  0.23  0.53  1.0
  Al  Al5  1  0.65  0.19  0.16  1.0
  Al  Al6  1  0.65  0.81  0.16  1.0
  Al  Al7  1  0.14  0.77  0.53  1.0
  Al  Al8  1  0.27  0.47  0.11  1.0
  Al  Al9  1  0.86  0.37  0.05  1.0
  Al  Al10  1  0.79  0.35  0.93  1.0

data_CsMg17Al11
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   9.82
_cell_angle_alpha   111.31
_cell_angle_beta   111.31
_cell_angle_gamma   100.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg17Al11
_chemical_formula_sum   'Cs1 Mg17 Al11'
_cell_volume   641.41
_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
  Cs  Cs0  1  0.11  0.0  0.16  1.0
  Mg  Mg1  1  0.0  0.33  0.23  1.0
  Mg  Mg2  1  0.0  0.67  0.23  1.0
  Mg  Mg3  1  0.13  0.0  0.53  1.0
  Mg  Mg4  1  0.28  0.76  0.2  1.0
  Mg  Mg5  1  0.28  0.24  0.2  1.0
  Mg  Mg6  1  0.36  0.0  0.1  1.0
  Mg  Mg7  1  0.37  0.0  0.49  1.0
  Mg  Mg8  1  0.49  0.0  0.32  1.0
  Mg  Mg9  1  0.8  0.26  0.59  1.0
  Mg  Mg10  1  0.8  0.74  0.59  1.0
  Mg  Mg11  1  0.86  0.28  0.96  1.0
  Mg  Mg12  1  0.86  0.72  0.96  1.0
  Mg  Mg13  1  0.92  0.0  0.64  1.0
  Mg  Mg14  1  0.98  0.28  0.83  1.0
  Mg  Mg15  1  0.98  0.72  0.83  1.0
  Mg  Mg16  1  0.98  0.05  0.5  1.0
  Mg  Mg17  1  0.98  0.95  0.5  1.0
  Al  Al18  1  0.14  0.77  0.53  1.0
  Al  Al19  1  0.14  0.23  0.53  1.0
  Al  Al20  1  0.27  0.53  0.11  1.0
  Al  Al21  1  0.27  0.47  0.11  1.0
  Al  Al22  1  0.65  0.19  0.16  1.0
  Al  Al23  1  0.65  0.81  0.16  1.0
  Al  Al24  1  0.79  0.35  0.93  1.0
  Al  Al25  1  0.79  0.65  0.93  1.0
  Al  Al26  1  0.86  0.37  0.05  1.0
  Al  Al27  1  0.86  0.63  0.05  1.0
  Al  Al28  1  0.93  0.0  0.9  1.0

Cs Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al
Cs Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al 0 16 - - - 0 18 - o - 0 6 o o o 0 3 o o o 1 15 o - o 1 3 o o o 1 4 o o o 1 9 o o o 1 23 o o o 1 24 o - o 2 11 o - o 2 10 o o o 2 7 o o o 2 9 o o o 2 12 o - o 2 18 o o o 3 6 o o o 3 23 o o o 3 24 o - o 4 15 o - o 4 17 o o o 5 28 o o o 5 27 o o + 5 7 o o o 5 8 + o + 5 18 o o o 5 23 o o + 6 26 o o o 6 18 - o - 7 9 o o o 7 28 o o o 7 18 o o o 8 27 - o o 8 23 - o o 9 10 o o o 10 11 o - o 10 22 + o o 10 24 o - o 11 17 + + o 11 24 o o o 11 25 + o o 12 14 o o o 12 18 o + o 13 20 - o o 13 24 - o o 13 25 o o o 14 19 o o o 14 16 o o o 14 18 o + o 15 21 o o o 15 24 o o o 16 19 o o o 16 18 o + o 16 24 o o + 17 22 o o o 17 25 o - o 19 20 o o + 19 24 o o + 20 24 o o o 21 26 o o o 21 24 o o o 23 27 o o o 23 24 o - o 27 28 o o - 
CsMg17Al11 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 4-coordinate geometry to one Mg(14), one Mg(16), one Mg(3), one Mg(4), one Mg(6), and one Al(1) atom. The Cs(1)-Mg(14) bond length is 2.90 Å. The Cs(1)-Mg(16) bond length is 2.54 Å. The Cs(1)-Mg(3) bond length is 2.51 Å. The Cs(1)-Mg(4) bond length is 3.23 Å. The Cs(1)-Mg(6) bond length is 2.22 Å. The Cs(1)-Al(1) bond length is 2.48 Å. There are seventeen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(15), one Mg(3), one Mg(4), one Mg(9), and one Al(7) atom. The Mg(1)-Mg(15) bond length is 2.13 Å. The Mg(1)-Mg(3) bond length is 2.02 Å. The Mg(1)-Mg(4) bond length is 2.31 Å. The Mg(1)-Mg(9) bond length is 2.83 Å. The Mg(1)-Al(7) bond length is 2.82 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(12), one Mg(7), and one Al(1) atom. The Mg(2)-Mg(10) bond length is 1.93 Å. The Mg(2)-Mg(11) bond length is 1.70 Å. The Mg(2)-Mg(12) bond length is 2.19 Å. The Mg(2)-Mg(7) bond length is 2.33 Å. The Mg(2)-Al(1) bond length is 2.53 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Cs(1), one Mg(1), one Mg(6), and one Al(6) atom. The Mg(3)-Mg(6) bond length is 2.33 Å. The Mg(3)-Al(6) bond length is 2.58 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Cs(1), one Mg(1), one Mg(15), one Mg(17), one Al(5), and one Al(8) atom. The Mg(4)-Mg(15) bond length is 2.60 Å. The Mg(4)-Mg(17) bond length is 2.34 Å. The Mg(4)-Al(5) bond length is 3.24 Å. The Mg(4)-Al(8) bond length is 2.89 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(7), one Al(1), one Al(10), and one Al(11) atom. The Mg(5)-Mg(7) bond length is 1.93 Å. The Mg(5)-Al(1) bond length is 2.61 Å. The Mg(5)-Al(10) bond length is 0.93 Å. The Mg(5)-Al(11) bond length is 0.99 Å. In the sixth Mg site, Mg(6) is bonded in a 2-coordinate geometry to one Cs(1), one Mg(3), and one Al(9) atom. The Mg(6)-Al(9) bond length is 2.53 Å. In the seventh Mg site, Mg(7) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(5), one Mg(9), one Al(1), one Al(11), one Al(4), and one Al(9) atom. The Mg(7)-Mg(9) bond length is 2.28 Å. The Mg(7)-Al(1) bond length is 2.84 Å. The Mg(7)-Al(11) bond length is 2.33 Å. The Mg(7)-Al(4) bond length is 2.74 Å. The Mg(7)-Al(9) bond length is 2.63 Å. In the eighth Mg site, Mg(8) is bonded in a distorted single-bond geometry to one Al(10) and one Al(6) atom. The Mg(8)-Al(10) bond length is 2.02 Å. The Mg(8)-Al(6) bond length is 2.88 Å. In the ninth Mg site, Mg(9) is bonded in a 1-coordinate geometry to one Mg(1) and one Mg(7) atom. In the tenth Mg site, Mg(10) is bonded in a 2-coordinate geometry to one Mg(11), one Mg(17), one Mg(2), and one Al(5) atom. The Mg(10)-Mg(11) bond length is 0.98 Å. The Mg(10)-Mg(17) bond length is 1.50 Å. The Mg(10)-Al(5) bond length is 1.76 Å. In the eleventh Mg site, Mg(11) is bonded in a 2-coordinate geometry to one Mg(10), one Mg(12), one Mg(17), one Mg(2), and one Al(8) atom. The Mg(11)-Mg(12) bond length is 2.87 Å. The Mg(11)-Mg(17) bond length is 1.21 Å. The Mg(11)-Al(8) bond length is 2.33 Å. In the twelfth Mg site, Mg(12) is bonded in a 5-coordinate geometry to one Mg(11), one Mg(14), one Mg(2), one Al(1), and one Al(8) atom. The Mg(12)-Mg(14) bond length is 2.42 Å. The Mg(12)-Al(1) bond length is 2.76 Å. The Mg(12)-Al(8) bond length is 3.28 Å. In the thirteenth Mg site, Mg(13) is bonded in a 1-coordinate geometry to one Al(3) and one Al(8) atom. The Mg(13)-Al(3) bond length is 1.70 Å. The Mg(13)-Al(8) bond length is 2.39 Å. In the fourteenth Mg site, Mg(14) is bonded in a 4-coordinate geometry to one Cs(1), one Mg(12), one Mg(16), and one Al(1) atom. The Mg(14)-Mg(16) bond length is 1.93 Å. The Mg(14)-Al(1) bond length is 2.54 Å. In the fifteenth Mg site, Mg(15) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(4), and one Al(4) atom. The Mg(15)-Al(4) bond length is 1.89 Å. In the sixteenth Mg site, Mg(16) is bonded in a single-bond geometry to one Cs(1), one Mg(14), one Al(2), and one Al(3) atom. The Mg(16)-Al(2) bond length is 0.68 Å. The Mg(16)-Al(3) bond length is 1.34 Å. In the seventeenth Mg site, Mg(17) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(4), one Al(5), and one Al(8) atom. The Mg(17)-Al(5) bond length is 2.11 Å. The Mg(17)-Al(8) bond length is 2.06 Å. There are eleven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Cs(1), one Mg(12), one Mg(14), one Mg(2), one Mg(5), and one Mg(7) atom. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Mg(16) and one Al(3) atom. The Al(2)-Al(3) bond length is 1.11 Å. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to one Mg(13), one Mg(16), and one Al(2) atom. In the fourth Al site, Al(4) is bonded in a bent 150 degrees geometry to one Mg(15), one Mg(7), and one Al(9) atom. The Al(4)-Al(9) bond length is 0.60 Å. In the fifth Al site, Al(5) is bonded in a distorted single-bond geometry to one Mg(10), one Mg(17), and one Mg(4) atom. In the sixth Al site, Al(6) is bonded in a 2-coordinate geometry to one Mg(3) and one Mg(8) atom. In the seventh Al site, Al(7) is bonded in a 1-coordinate geometry to one Mg(1) atom. In the eighth Al site, Al(8) is bonded in a 5-coordinate geometry to one Mg(11), one Mg(12), one Mg(13), one Mg(17), and one Mg(4) atom. In the ninth Al site, Al(9) is bonded in a 3-coordinate geometry to one Mg(6), one Mg(7), and one Al(4) atom. In the tenth Al site, Al(10) is bonded in a distorted single-bond geometry to one Mg(5), one Mg(8), and one Al(11) atom. The Al(10)-Al(11) bond length is 0.99 Å. In the eleventh Al site, Al(11) is bonded in a 2-coordinate geometry to one Mg(5), one Mg(7), and one Al(10) atom.