data_RbMg30TiO32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg30TiO32
_chemical_formula_sum   'Rb1 Mg30 Ti1 O32'
_cell_volume   641.69
_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
  Rb  Rb0  1  0.31  0.31  0.32  1.0
  Mg  Mg1  1  0.0  0.31  0.32  1.0
  Mg  Mg2  1  0.31  0.0  0.32  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Mg  Mg4  1  0.0  0.31  0.0  1.0
  Mg  Mg5  1  0.31  0.0  0.0  1.0
  Mg  Mg6  1  0.31  0.31  0.0  1.0
  Mg  Mg7  1  0.17  0.17  0.32  1.0
  Mg  Mg8  1  0.17  0.45  0.32  1.0
  Mg  Mg9  1  0.45  0.17  0.32  1.0
  Mg  Mg10  1  0.45  0.45  0.32  1.0
  Mg  Mg11  1  0.17  0.17  0.0  1.0
  Mg  Mg12  1  0.17  0.45  0.0  1.0
  Mg  Mg13  1  0.45  0.17  0.0  1.0
  Mg  Mg14  1  0.45  0.45  0.0  1.0
  Mg  Mg15  1  0.0  0.18  0.5  1.0
  Mg  Mg16  1  0.0  0.44  0.5  1.0
  Mg  Mg17  1  0.31  0.14  0.5  1.0
  Mg  Mg18  1  0.31  0.48  0.5  1.0
  Mg  Mg19  1  0.0  0.18  0.14  1.0
  Mg  Mg20  1  0.0  0.44  0.14  1.0
  Mg  Mg21  1  0.31  0.14  0.13  1.0
  Mg  Mg22  1  0.31  0.48  0.13  1.0
  Mg  Mg23  1  0.18  0.0  0.5  1.0
  Mg  Mg24  1  0.14  0.31  0.5  1.0
  Mg  Mg25  1  0.44  0.0  0.5  1.0
  Mg  Mg26  1  0.48  0.31  0.5  1.0
  Mg  Mg27  1  0.18  0.0  0.14  1.0
  Mg  Mg28  1  0.14  0.31  0.13  1.0
  Mg  Mg29  1  0.44  0.0  0.14  1.0
  Mg  Mg30  1  0.48  0.31  0.13  1.0
  Ti  Ti31  1  0.0  0.0  0.32  1.0
  O  O32  1  0.0  0.0  0.46  1.0
  O  O33  1  0.0  0.31  0.5  1.0
  O  O34  1  0.31  0.0  0.5  1.0
  O  O35  1  0.31  0.31  0.73  1.0
  O  O36  1  0.0  0.0  0.18  1.0
  O  O37  1  0.0  0.31  0.13  1.0
  O  O38  1  0.31  0.0  0.13  1.0
  O  O39  1  0.31  0.31  0.91  1.0
  O  O40  1  0.15  0.15  0.46  1.0
  O  O41  1  0.15  0.47  0.46  1.0
  O  O42  1  0.47  0.15  0.46  1.0
  O  O43  1  0.47  0.47  0.46  1.0
  O  O44  1  0.15  0.15  0.17  1.0
  O  O45  1  0.15  0.47  0.17  1.0
  O  O46  1  0.47  0.15  0.17  1.0
  O  O47  1  0.47  0.47  0.17  1.0
  O  O48  1  0.0  0.07  0.32  1.0
  O  O49  1  0.0  0.55  0.32  1.0
  O  O50  1  0.31  0.9  0.32  1.0
  O  O51  1  0.31  0.72  0.32  1.0
  O  O52  1  0.0  0.14  0.0  1.0
  O  O53  1  0.0  0.48  0.0  1.0
  O  O54  1  0.31  0.11  0.0  1.0
  O  O55  1  0.31  0.51  0.0  1.0
  O  O56  1  0.07  0.0  0.32  1.0
  O  O57  1  0.9  0.31  0.32  1.0
  O  O58  1  0.55  0.0  0.32  1.0
  O  O59  1  0.72  0.31  0.32  1.0
  O  O60  1  0.14  0.0  0.0  1.0
  O  O61  1  0.11  0.31  0.0  1.0
  O  O62  1  0.48  0.0  0.0  1.0
  O  O63  1  0.51  0.31  0.0  1.0

data_RbMg30TiO32
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.19
_cell_length_b   12.19
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RbMg30TiO32
_chemical_formula_sum   'Rb2 Mg60 Ti2 O64'
_cell_volume   1283.37
_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
  Rb  Rb0  2  0.31  0.0  0.32  1.0
  Mg  Mg1  4  0.09  0.09  0.14  1.0
  Mg  Mg2  4  0.09  0.09  0.5  1.0
  Mg  Mg3  4  0.16  0.16  0.0  1.0
  Mg  Mg4  4  0.16  0.16  0.32  1.0
  Mg  Mg5  4  0.22  0.22  0.14  1.0
  Mg  Mg6  4  0.22  0.22  0.5  1.0
  Mg  Mg7  4  0.23  0.08  0.13  1.0
  Mg  Mg8  4  0.23  0.08  0.5  1.0
  Mg  Mg9  4  0.31  0.14  0.0  1.0
  Mg  Mg10  4  0.31  0.14  0.32  1.0
  Mg  Mg11  4  0.39  0.08  0.13  1.0
  Mg  Mg12  4  0.39  0.08  0.5  1.0
  Mg  Mg13  2  0.0  0.0  0.0  1.0
  Mg  Mg14  2  0.17  0.0  0.32  1.0
  Mg  Mg15  2  0.17  0.0  0.0  1.0
  Mg  Mg16  2  0.31  0.0  0.0  1.0
  Mg  Mg17  2  0.45  0.0  0.0  1.0
  Mg  Mg18  2  0.45  0.0  0.32  1.0
  Ti  Ti19  2  0.0  0.0  0.32  1.0
  O  O20  4  0.02  0.29  0.32  1.0
  O  O21  4  0.03  0.03  0.32  1.0
  O  O22  4  0.07  0.07  0.0  1.0
  O  O23  4  0.1  0.21  0.32  1.0
  O  O24  4  0.16  0.16  0.13  1.0
  O  O25  4  0.16  0.16  0.5  1.0
  O  O26  4  0.21  0.1  0.0  1.0
  O  O27  4  0.24  0.24  0.0  1.0
  O  O28  4  0.28  0.28  0.32  1.0
  O  O29  4  0.31  0.16  0.17  1.0
  O  O30  4  0.31  0.16  0.46  1.0
  O  O31  4  0.41  0.1  0.0  1.0
  O  O32  2  0.0  0.0  0.18  1.0
  O  O33  2  0.0  0.0  0.46  1.0
  O  O34  2  0.15  0.0  0.17  1.0
  O  O35  2  0.15  0.0  0.46  1.0
  O  O36  2  0.31  0.0  0.73  1.0
  O  O37  2  0.31  0.0  0.91  1.0
  O  O38  2  0.47  0.0  0.17  1.0
  O  O39  2  0.47  0.0  0.46  1.0

Rb 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 Ti 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
RbMg30TiO32 crystallizes in the monoclinic Cm space group. Rb(1) is bonded in a distorted square co-planar geometry to one Mg(5), one Mg(7), and two equivalent Mg(6) atoms. The Rb(1)-Mg(5) bond length is 1.76 Å. The Rb(1)-Mg(7) bond length is 1.76 Å. Both Rb(1)-Mg(6) bond lengths are 1.76 Å. There are eighteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one O(14), one O(15), one O(2), and one O(5) atom. The Mg(1)-O(14) bond length is 2.07 Å. The Mg(1)-O(15) bond length is 0.88 Å. The Mg(1)-O(2) bond length is 1.60 Å. The Mg(1)-O(5) bond length is 1.60 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(17) atoms. The Mg(2)-O(4) bond length is 1.51 Å. Both Mg(2)-O(17) bond lengths are 1.17 Å. In the third Mg site, Mg(3) is bonded in a distorted L-shaped geometry to one O(17), one O(18), one O(19), and one O(5) atom. The Mg(3)-O(17) bond length is 1.50 Å. The Mg(3)-O(18) bond length is 1.50 Å. The Mg(3)-O(19) bond length is 0.97 Å. The Mg(3)-O(5) bond length is 1.15 Å. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to one O(6) and two equivalent O(20) atoms. The Mg(4)-O(6) bond length is 0.79 Å. Both Mg(4)-O(20) bond lengths are 1.70 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Rb(1), one O(10), and one O(7) atom. The Mg(5)-O(10) bond length is 1.27 Å. The Mg(5)-O(7) bond length is 1.27 Å. In the sixth Mg site, Mg(6) is bonded in a 2-coordinate geometry to one Rb(1), one O(11), one O(14), one O(16), and one O(8) atom. The Mg(6)-O(11) bond length is 1.27 Å. The Mg(6)-O(14) bond length is 1.65 Å. The Mg(6)-O(16) bond length is 2.62 Å. The Mg(6)-O(8) bond length is 1.27 Å. In the seventh Mg site, Mg(7) is bonded in a 2-coordinate geometry to one Rb(1), one O(12), one O(9), and two equivalent O(16) atoms. The Mg(7)-O(12) bond length is 1.27 Å. The Mg(7)-O(9) bond length is 1.27 Å. Both Mg(7)-O(16) bond lengths are 2.62 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(17), and two equivalent O(19) atoms. The Mg(8)-O(10) bond length is 1.50 Å. Both Mg(8)-O(17) bond lengths are 1.48 Å. Both Mg(8)-O(19) bond lengths are 1.31 Å. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one O(11), one O(18), one O(19), and one O(20) atom. The Mg(9)-O(11) bond length is 1.50 Å. The Mg(9)-O(18) bond length is 1.48 Å. The Mg(9)-O(19) bond length is 1.31 Å. The Mg(9)-O(20) bond length is 1.31 Å. In the tenth Mg site, Mg(10) is bonded in a 3-coordinate geometry to one O(12) and two equivalent O(20) atoms. The Mg(10)-O(12) bond length is 1.50 Å. Both Mg(10)-O(20) bond lengths are 1.31 Å. In the eleventh Mg site, Mg(11) is bonded in a distorted water-like geometry to one O(1), one O(2), and one O(7) atom. The Mg(11)-O(1) bond length is 1.59 Å. The Mg(11)-O(2) bond length is 1.11 Å. The Mg(11)-O(7) bond length is 1.36 Å. In the twelfth Mg site, Mg(12) is bonded in a 2-coordinate geometry to one O(14), one O(2), and one O(8) atom. The Mg(12)-O(14) bond length is 1.81 Å. The Mg(12)-O(2) bond length is 1.11 Å. The Mg(12)-O(8) bond length is 1.36 Å. In the thirteenth Mg site, Mg(13) is bonded in a distorted T-shaped geometry to one O(2), one O(3), one O(7), and one O(8) atom. The Mg(13)-O(2) bond length is 1.24 Å. The Mg(13)-O(3) bond length is 2.42 Å. The Mg(13)-O(7) bond length is 1.41 Å. The Mg(13)-O(8) bond length is 1.41 Å. In the fourteenth Mg site, Mg(14) is bonded in a distorted bent 150 degrees geometry to one O(16), one O(3), one O(8), and one O(9) atom. The Mg(14)-O(16) bond length is 2.65 Å. The Mg(14)-O(3) bond length is 2.42 Å. The Mg(14)-O(8) bond length is 1.41 Å. The Mg(14)-O(9) bond length is 1.41 Å. In the fifteenth Mg site, Mg(15) is bonded in a 3-coordinate geometry to one O(10), one O(17), one O(4), and one O(5) atom. The Mg(15)-O(10) bond length is 1.36 Å. The Mg(15)-O(17) bond length is 1.27 Å. The Mg(15)-O(4) bond length is 1.59 Å. The Mg(15)-O(5) bond length is 1.11 Å. In the sixteenth Mg site, Mg(16) is bonded in a 3-coordinate geometry to one O(11), one O(14), one O(18), and one O(5) atom. The Mg(16)-O(11) bond length is 1.36 Å. The Mg(16)-O(14) bond length is 1.81 Å. The Mg(16)-O(18) bond length is 1.27 Å. The Mg(16)-O(5) bond length is 1.11 Å. In the seventeenth Mg site, Mg(17) is bonded to one O(10), one O(11), one O(19), and one O(5) atom to form distorted corner-sharing MgO4 trigonal pyramids. The Mg(17)-O(10) bond length is 1.41 Å. The Mg(17)-O(11) bond length is 1.41 Å. The Mg(17)-O(19) bond length is 1.19 Å. The Mg(17)-O(5) bond length is 1.24 Å. In the eighteenth Mg site, Mg(18) is bonded in a 3-coordinate geometry to one O(11), one O(12), one O(16), and one O(20) atom. The Mg(18)-O(11) bond length is 1.41 Å. The Mg(18)-O(12) bond length is 1.41 Å. The Mg(18)-O(16) bond length is 2.65 Å. The Mg(18)-O(20) bond length is 1.19 Å. Ti(1) is bonded in an L-shaped geometry to one O(1), one O(4), and two equivalent O(13) atoms. The Ti(1)-O(1) bond length is 1.23 Å. The Ti(1)-O(4) bond length is 1.23 Å. Both Ti(1)-O(13) bond lengths are 0.60 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Mg(11) and one Ti(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(11), one Mg(12), and one Mg(13) atom. In the third O site, O(3) is bonded in a distorted pentagonal planar geometry to two equivalent Mg(13), two equivalent Mg(14), and one O(6) atom. The O(3)-O(6) bond length is 1.57 Å. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(2), two equivalent Mg(15), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted square pyramidal geometry to one Mg(1), one Mg(15), one Mg(16), one Mg(17), and one Mg(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Mg(4) and one O(3) atom. In the seventh O site, O(7) is bonded in a distorted square pyramidal geometry to one Mg(5), two equivalent Mg(11), and two equivalent Mg(13) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(12), one Mg(13), one Mg(14), and one Mg(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(7) and two equivalent Mg(14) atoms. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Mg(5), one Mg(8), two equivalent Mg(15), and two equivalent Mg(17) atoms. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Mg(16), one Mg(17), one Mg(18), one Mg(6), and one Mg(9) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mg(10), one Mg(7), and two equivalent Mg(18) atoms. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ti(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(12), one Mg(16), and one Mg(6) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mg(1) and one O(16) atom. The O(15)-O(16) bond length is 1.51 Å. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Mg(14), one Mg(18), one Mg(6), one Mg(7), and one O(15) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mg(15), one Mg(2), one Mg(3), and one Mg(8) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(16), one Mg(3), and one Mg(9) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Mg(17), one Mg(3), one Mg(8), and one Mg(9) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Mg(10), one Mg(18), one Mg(4), and one Mg(9) atom.