data_CsMg30BiO32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg30BiO32
_chemical_formula_sum   'Cs1 Mg30 Bi1 O32'
_cell_volume   673.97
_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  0.35  0.35  0.0  1.0
  Mg  Mg1  1  0.35  0.0  0.0  1.0
  Mg  Mg2  1  0.35  0.0  0.45  1.0
  Mg  Mg3  1  0.0  0.35  0.0  1.0
  Mg  Mg4  1  0.0  0.35  0.45  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0
  Mg  Mg6  1  0.0  0.0  0.45  1.0
  Mg  Mg7  1  0.35  0.62  0.19  1.0
  Mg  Mg8  1  0.35  0.62  0.72  1.0
  Mg  Mg9  1  0.35  0.08  0.19  1.0
  Mg  Mg10  1  0.35  0.08  0.72  1.0
  Mg  Mg11  1  0.0  0.53  0.22  1.0
  Mg  Mg12  1  0.0  0.53  0.69  1.0
  Mg  Mg13  1  0.0  0.17  0.22  1.0
  Mg  Mg14  1  0.0  0.17  0.69  1.0
  Mg  Mg15  1  0.62  0.35  0.19  1.0
  Mg  Mg16  1  0.62  0.35  0.72  1.0
  Mg  Mg17  1  0.53  0.0  0.22  1.0
  Mg  Mg18  1  0.53  0.0  0.69  1.0
  Mg  Mg19  1  0.08  0.35  0.19  1.0
  Mg  Mg20  1  0.08  0.35  0.72  1.0
  Mg  Mg21  1  0.17  0.0  0.22  1.0
  Mg  Mg22  1  0.17  0.0  0.69  1.0
  Mg  Mg23  1  0.57  0.57  0.0  1.0
  Mg  Mg24  1  0.58  0.58  0.45  1.0
  Mg  Mg25  1  0.57  0.13  0.0  1.0
  Mg  Mg26  1  0.58  0.12  0.45  1.0
  Mg  Mg27  1  0.13  0.57  0.0  1.0
  Mg  Mg28  1  0.12  0.58  0.45  1.0
  Mg  Mg29  1  0.13  0.13  0.0  1.0
  Mg  Mg30  1  0.12  0.12  0.45  1.0
  Bi  Bi31  1  0.35  0.35  0.45  1.0
  O  O32  1  0.84  0.35  0.0  1.0
  O  O33  1  0.69  0.35  0.45  1.0
  O  O34  1  0.59  0.0  0.0  1.0
  O  O35  1  0.56  0.0  0.45  1.0
  O  O36  1  0.86  0.35  0.0  1.0
  O  O37  1  0.01  0.35  0.45  1.0
  O  O38  1  0.11  0.0  0.0  1.0
  O  O39  1  0.14  0.0  0.45  1.0
  O  O40  1  0.51  0.51  0.23  1.0
  O  O41  1  0.51  0.51  0.68  1.0
  O  O42  1  0.51  0.18  0.23  1.0
  O  O43  1  0.51  0.18  0.68  1.0
  O  O44  1  0.18  0.51  0.23  1.0
  O  O45  1  0.18  0.51  0.68  1.0
  O  O46  1  0.18  0.18  0.23  1.0
  O  O47  1  0.18  0.18  0.68  1.0
  O  O48  1  0.35  0.35  0.35  1.0
  O  O49  1  0.35  0.35  0.56  1.0
  O  O50  1  0.35  0.0  0.28  1.0
  O  O51  1  0.35  0.0  0.63  1.0
  O  O52  1  0.0  0.35  0.28  1.0
  O  O53  1  0.0  0.35  0.63  1.0
  O  O54  1  0.0  0.0  0.25  1.0
  O  O55  1  0.0  0.0  0.66  1.0
  O  O56  1  0.35  0.84  0.0  1.0
  O  O57  1  0.35  0.69  0.45  1.0
  O  O58  1  0.35  0.86  0.0  1.0
  O  O59  1  0.35  0.01  0.45  1.0
  O  O60  1  0.0  0.59  0.0  1.0
  O  O61  1  0.0  0.56  0.45  1.0
  O  O62  1  0.0  0.11  0.0  1.0
  O  O63  1  0.0  0.14  0.45  1.0

data_CsMg30BiO32
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.3
_cell_length_b   12.3
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CsMg30BiO32
_chemical_formula_sum   'Cs2 Mg60 Bi2 O64'
_cell_volume   1347.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.0  0.0  1.0
  Mg  Mg1  4  0.08  0.08  0.22  1.0
  Mg  Mg2  4  0.08  0.08  0.69  1.0
  Mg  Mg3  4  0.17  0.17  0.0  1.0
  Mg  Mg4  4  0.17  0.17  0.45  1.0
  Mg  Mg5  4  0.21  0.14  0.19  1.0
  Mg  Mg6  4  0.21  0.14  0.72  1.0
  Mg  Mg7  4  0.27  0.27  0.22  1.0
  Mg  Mg8  4  0.27  0.27  0.69  1.0
  Mg  Mg9  4  0.35  0.22  0.0  1.0
  Mg  Mg10  4  0.35  0.23  0.45  1.0
  Mg  Mg11  4  0.49  0.14  0.19  1.0
  Mg  Mg12  4  0.49  0.14  0.72  1.0
  Mg  Mg13  2  0.0  0.0  0.0  1.0
  Mg  Mg14  2  0.0  0.0  0.45  1.0
  Mg  Mg15  2  0.07  0.5  0.0  1.0
  Mg  Mg16  2  0.08  0.5  0.45  1.0
  Mg  Mg17  2  0.12  0.0  0.45  1.0
  Mg  Mg18  2  0.13  0.0  0.0  1.0
  Bi  Bi19  2  0.35  0.0  0.45  1.0
  O  O20  4  0.02  0.33  0.45  1.0
  O  O21  4  0.05  0.05  0.0  1.0
  O  O22  4  0.07  0.07  0.45  1.0
  O  O23  4  0.09  0.26  0.0  1.0
  O  O24  4  0.1  0.24  0.0  1.0
  O  O25  4  0.17  0.17  0.28  1.0
  O  O26  4  0.17  0.17  0.63  1.0
  O  O27  4  0.18  0.17  0.45  1.0
  O  O28  4  0.28  0.28  0.45  1.0
  O  O29  4  0.29  0.29  0.0  1.0
  O  O30  4  0.35  0.17  0.23  1.0
  O  O31  4  0.35  0.17  0.68  1.0
  O  O32  2  0.0  0.0  0.25  1.0
  O  O33  2  0.0  0.0  0.66  1.0
  O  O34  2  0.01  0.5  0.23  1.0
  O  O35  2  0.01  0.5  0.68  1.0
  O  O36  2  0.18  0.0  0.23  1.0
  O  O37  2  0.18  0.0  0.68  1.0
  O  O38  2  0.35  0.0  0.35  1.0
  O  O39  2  0.35  0.0  0.56  1.0

Cs Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Cs Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 46 o o o 0 29 o o o 0 44 o o o 0 27 o o o 0 19 o o o 0 3 o o o 0 42 o o o 0 25 o o o 0 9 o o o 0 1 o o o 0 48 o o o 0 40 o o o 0 23 o o o 0 15 o o o 0 7 o o o 1 58 o - o 1 56 o - o 2 59 o o o 2 57 o - o 3 36 - o o 3 32 - o o 4 37 o o o 4 33 - o o 5 62 o o o 5 38 o o o 6 63 o o o 6 39 o o o 6 30 o o o 7 44 o o o 7 40 o o o 7 23 o o o 7 57 o o o 8 45 o o o 8 41 o o o 8 57 o o o 9 50 o o o 9 17 o o o 9 21 o o o 9 42 o o o 9 46 o o o 10 51 o o o 10 18 o o o 10 22 o o o 10 43 o o o 10 47 o o o 11 19 o o o 11 44 o o o 11 52 o o o 12 45 o o o 12 53 o o o 12 20 o o o 13 54 o o o 13 19 o o o 13 46 o o o 13 52 o o o 14 55 o o o 14 47 o o o 14 53 o o o 14 20 o o o 15 42 o o o 15 40 o o o 15 23 o o o 15 33 o o o 16 43 o o o 16 41 o o o 16 33 o o o 17 50 o o o 17 42 o o o 18 51 o o o 18 43 o o o 19 52 o o o 19 44 o o o 19 46 o o o 20 53 o o o 20 45 o o o 20 47 o o o 21 54 o o o 21 50 o o o 21 46 o o o 22 55 o o o 22 51 o o o 22 47 o o o 23 40 o o o 24 40 o o o 24 41 o o o 24 57 o o o 24 33 o o o 25 34 o o o 26 35 o o o 26 33 o o o 27 60 o o o 28 61 o o o 28 57 o o o 29 62 o o o 29 38 o o o 30 63 o o o 30 39 o o o 31 48 o o o 31 49 o o o 32 36 o o o 33 37 + o o 56 58 o o o 57 59 o + o 
CsMg30BiO32 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 23-coordinate geometry to one Mg(13), one Mg(17), two equivalent Mg(1), two equivalent Mg(15), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), two equivalent Mg(8), one O(10), one O(13), one O(14), one O(15), one O(9), two equivalent O(11), and two equivalent O(12) atoms. The Cs(1)-Mg(13) bond length is 2.67 Å. The Cs(1)-Mg(17) bond length is 2.67 Å. Both Cs(1)-Mg(1) bond lengths are 3.03 Å. Both Cs(1)-Mg(15) bond lengths are 2.67 Å. Both Cs(1)-Mg(5) bond lengths are 2.90 Å. Both Cs(1)-Mg(6) bond lengths are 3.43 Å. Both Cs(1)-Mg(7) bond lengths are 2.90 Å. Both Cs(1)-Mg(8) bond lengths are 3.43 Å. The Cs(1)-O(10) bond length is 3.50 Å. The Cs(1)-O(13) bond length is 2.89 Å. The Cs(1)-O(14) bond length is 3.50 Å. The Cs(1)-O(15) bond length is 3.09 Å. The Cs(1)-O(9) bond length is 2.89 Å. Both Cs(1)-O(11) bond lengths are 2.89 Å. Both Cs(1)-O(12) bond lengths are 3.50 Å. There are nineteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Cs(1) and one O(5) atom. The Mg(1)-O(5) bond length is 1.22 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one O(2) and one O(6) atom. The Mg(2)-O(2) bond length is 2.74 Å. The Mg(2)-O(6) bond length is 0.11 Å. In the third Mg site, Mg(3) is bonded in an L-shaped geometry to two equivalent O(7) atoms. Both Mg(3)-O(7) bond lengths are 0.95 Å. In the fourth Mg site, Mg(4) is bonded in a distorted L-shaped geometry to one O(20) and two equivalent O(8) atoms. The Mg(4)-O(20) bond length is 1.87 Å. Both Mg(4)-O(8) bond lengths are 1.21 Å. In the fifth Mg site, Mg(5) is bonded in a 4-coordinate geometry to one Cs(1), one O(1), one O(11), one O(2), and one O(9) atom. The Mg(5)-O(1) bond length is 2.51 Å. The Mg(5)-O(11) bond length is 1.76 Å. The Mg(5)-O(2) bond length is 2.44 Å. The Mg(5)-O(9) bond length is 1.76 Å. In the sixth Mg site, Mg(6) is bonded in a 3-coordinate geometry to one Cs(1), one O(10), one O(12), and one O(2) atom. The Mg(6)-O(10) bond length is 1.76 Å. The Mg(6)-O(12) bond length is 1.76 Å. The Mg(6)-O(2) bond length is 2.44 Å. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Cs(1), one O(11), one O(13), and one O(17) atom. The Mg(7)-O(11) bond length is 1.76 Å. The Mg(7)-O(13) bond length is 1.76 Å. The Mg(7)-O(17) bond length is 1.03 Å. In the eighth Mg site, Mg(8) is bonded in a distorted single-bond geometry to one Cs(1), one O(12), one O(14), and one O(18) atom. The Mg(8)-O(12) bond length is 1.76 Å. The Mg(8)-O(14) bond length is 1.76 Å. The Mg(8)-O(18) bond length is 1.03 Å. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one O(11), one O(17), one O(3), and one O(4) atom. The Mg(9)-O(11) bond length is 1.61 Å. The Mg(9)-O(17) bond length is 1.67 Å. The Mg(9)-O(3) bond length is 1.99 Å. The Mg(9)-O(4) bond length is 2.14 Å. In the tenth Mg site, Mg(10) is bonded in a 3-coordinate geometry to one O(12), one O(18), and one O(4) atom. The Mg(10)-O(12) bond length is 1.61 Å. The Mg(10)-O(18) bond length is 1.67 Å. The Mg(10)-O(4) bond length is 2.14 Å. In the eleventh Mg site, Mg(11) is bonded in a 5-coordinate geometry to one O(13), one O(17), one O(19), one O(7), and one O(8) atom. The Mg(11)-O(13) bond length is 1.61 Å. The Mg(11)-O(17) bond length is 1.67 Å. The Mg(11)-O(19) bond length is 1.47 Å. The Mg(11)-O(7) bond length is 1.99 Å. The Mg(11)-O(8) bond length is 2.14 Å. In the twelfth Mg site, Mg(12) is bonded in a 3-coordinate geometry to one O(14), one O(18), and one O(20) atom. The Mg(12)-O(14) bond length is 1.61 Å. The Mg(12)-O(18) bond length is 1.67 Å. The Mg(12)-O(20) bond length is 1.47 Å. In the thirteenth Mg site, Mg(13) is bonded in a distorted single-bond geometry to one Cs(1) and one O(9) atom. The Mg(13)-O(9) bond length is 2.15 Å. In the fourteenth Mg site, Mg(14) is bonded in a 4-coordinate geometry to one O(10), one O(9), and two equivalent O(2) atoms. The Mg(14)-O(10) bond length is 2.17 Å. The Mg(14)-O(9) bond length is 2.17 Å. Both Mg(14)-O(2) bond lengths are 2.22 Å. In the fifteenth Mg site, Mg(15) is bonded in a distorted single-bond geometry to one Cs(1), one O(11), and one O(3) atom. The Mg(15)-O(11) bond length is 2.15 Å. The Mg(15)-O(3) bond length is 1.16 Å. In the sixteenth Mg site, Mg(16) is bonded in a distorted single-bond geometry to one O(11), one O(12), one O(2), and one O(4) atom. The Mg(16)-O(11) bond length is 2.17 Å. The Mg(16)-O(12) bond length is 2.17 Å. The Mg(16)-O(2) bond length is 2.22 Å. The Mg(16)-O(4) bond length is 1.03 Å. In the seventeenth Mg site, Mg(17) is bonded in a 2-coordinate geometry to one Cs(1), one O(13), and two equivalent O(7) atoms. The Mg(17)-O(13) bond length is 2.15 Å. Both Mg(17)-O(7) bond lengths are 1.16 Å. In the eighteenth Mg site, Mg(18) is bonded in a bent 120 degrees geometry to one O(13), one O(14), and two equivalent O(8) atoms. The Mg(18)-O(13) bond length is 2.17 Å. The Mg(18)-O(14) bond length is 2.17 Å. Both Mg(18)-O(8) bond lengths are 1.03 Å. In the nineteenth Mg site, Mg(1) is bonded in a single-bond geometry to one Cs(1) and one O(5) atom. The Mg(1)-Cs(1) bond length is 3.03 Å. The Mg(1)-O(5) bond length is 1.22 Å. Bi(1) is bonded in a linear geometry to one O(15) and one O(16) atom. The Bi(1)-O(15) bond length is 0.96 Å. The Bi(1)-O(16) bond length is 0.96 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(5) and one O(5) atom. The O(1)-O(5) bond length is 0.20 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(14), one Mg(16), one Mg(2), one Mg(5), and one Mg(6) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(15) and one Mg(9) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mg(10), one Mg(16), and one Mg(9) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Mg(1) and one O(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Mg(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Mg(11), one Mg(17), and one Mg(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Mg(11), one Mg(18), and one Mg(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Cs(1), one Mg(13), one Mg(14), and two equivalent Mg(5) atoms. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(14), and two equivalent Mg(6) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Cs(1), one Mg(15), one Mg(16), one Mg(5), one Mg(7), and one Mg(9) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Cs(1), one Mg(10), one Mg(16), one Mg(6), and one Mg(8) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Cs(1), one Mg(17), one Mg(18), two equivalent Mg(11), and two equivalent Mg(7) atoms. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Cs(1), one Mg(18), two equivalent Mg(12), and two equivalent Mg(8) atoms. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Cs(1) and one Bi(1) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Bi(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Mg(11), one Mg(7), and one Mg(9) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Mg(10), one Mg(12), and one Mg(8) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to two equivalent Mg(11) atoms. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Mg(4) and two equivalent Mg(12) atoms.