data_CaMg30CO32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg30CO32
_chemical_formula_sum   'Ca1 Mg30 C1 O32'
_cell_volume   623.37
_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
  Ca  Ca0  1  0.27  0.27  0.0  1.0
  Mg  Mg1  1  0.27  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.27  0.0  1.0
  Mg  Mg3  1  0.27  0.27  0.27  1.0
  Mg  Mg4  1  0.27  0.0  0.27  1.0
  Mg  Mg5  1  0.0  0.27  0.27  1.0
  Mg  Mg6  1  0.0  0.0  0.27  1.0
  Mg  Mg7  1  0.44  0.44  0.0  1.0
  Mg  Mg8  1  0.44  0.1  0.0  1.0
  Mg  Mg9  1  0.1  0.44  0.0  1.0
  Mg  Mg10  1  0.1  0.1  0.0  1.0
  Mg  Mg11  1  0.41  0.41  0.27  1.0
  Mg  Mg12  1  0.41  0.14  0.27  1.0
  Mg  Mg13  1  0.14  0.41  0.27  1.0
  Mg  Mg14  1  0.14  0.14  0.27  1.0
  Mg  Mg15  1  0.27  0.43  0.16  1.0
  Mg  Mg16  1  0.27  0.12  0.16  1.0
  Mg  Mg17  1  0.0  0.42  0.12  1.0
  Mg  Mg18  1  0.0  0.12  0.12  1.0
  Mg  Mg19  1  0.27  0.43  0.39  1.0
  Mg  Mg20  1  0.27  0.12  0.39  1.0
  Mg  Mg21  1  0.0  0.42  0.42  1.0
  Mg  Mg22  1  0.0  0.12  0.42  1.0
  Mg  Mg23  1  0.43  0.27  0.16  1.0
  Mg  Mg24  1  0.42  0.0  0.12  1.0
  Mg  Mg25  1  0.12  0.27  0.16  1.0
  Mg  Mg26  1  0.12  0.0  0.12  1.0
  Mg  Mg27  1  0.43  0.27  0.39  1.0
  Mg  Mg28  1  0.42  0.0  0.42  1.0
  Mg  Mg29  1  0.12  0.27  0.39  1.0
  Mg  Mg30  1  0.12  0.0  0.42  1.0
  C  C31  1  0.0  0.0  0.0  1.0
  O  O32  1  0.27  0.27  0.24  1.0
  O  O33  1  0.27  0.0  0.14  1.0
  O  O34  1  0.0  0.27  0.14  1.0
  O  O35  1  0.0  0.0  0.15  1.0
  O  O36  1  0.27  0.27  0.3  1.0
  O  O37  1  0.27  0.0  0.4  1.0
  O  O38  1  0.0  0.27  0.4  1.0
  O  O39  1  0.0  0.0  0.39  1.0
  O  O40  1  0.4  0.4  0.13  1.0
  O  O41  1  0.4  0.14  0.13  1.0
  O  O42  1  0.14  0.4  0.13  1.0
  O  O43  1  0.14  0.14  0.13  1.0
  O  O44  1  0.4  0.4  0.41  1.0
  O  O45  1  0.4  0.14  0.41  1.0
  O  O46  1  0.14  0.4  0.41  1.0
  O  O47  1  0.14  0.14  0.41  1.0
  O  O48  1  0.27  0.51  0.0  1.0
  O  O49  1  0.27  0.03  0.0  1.0
  O  O50  1  0.0  0.4  0.0  1.0
  O  O51  1  0.0  0.14  0.0  1.0
  O  O52  1  0.27  0.41  0.27  1.0
  O  O53  1  0.27  0.13  0.27  1.0
  O  O54  1  0.0  0.41  0.27  1.0
  O  O55  1  0.0  0.13  0.27  1.0
  O  O56  1  0.51  0.27  0.0  1.0
  O  O57  1  0.4  0.0  0.0  1.0
  O  O58  1  0.03  0.27  0.0  1.0
  O  O59  1  0.14  0.0  0.0  1.0
  O  O60  1  0.41  0.27  0.27  1.0
  O  O61  1  0.41  0.0  0.27  1.0
  O  O62  1  0.13  0.27  0.27  1.0
  O  O63  1  0.13  0.0  0.27  1.0

data_CaMg30CO32
_symmetry_space_group_name_H-M   Cm
_cell_length_a   12.08
_cell_length_b   12.08
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMg30CO32
_chemical_formula_sum   'Ca2 Mg60 C2 O64'
_cell_volume   1246.75
_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
  Ca  Ca0  2  0.27  0.0  -0.0  1.0
  Mg  Mg1  4  0.06  0.06  0.12  1.0
  Mg  Mg2  4  0.06  0.06  0.42  1.0
  Mg  Mg3  4  0.14  0.14  -0.0  1.0
  Mg  Mg4  4  0.14  0.14  0.27  1.0
  Mg  Mg5  4  0.19  0.08  0.16  1.0
  Mg  Mg6  4  0.19  0.08  0.39  1.0
  Mg  Mg7  4  0.21  0.21  0.12  1.0
  Mg  Mg8  4  0.21  0.21  0.42  1.0
  Mg  Mg9  4  0.27  0.13  0.27  1.0
  Mg  Mg10  4  0.27  0.17  -0.0  1.0
  Mg  Mg11  4  0.35  0.08  0.16  1.0
  Mg  Mg12  4  0.35  0.08  0.39  1.0
  Mg  Mg13  2  0.0  0.0  0.27  1.0
  Mg  Mg14  2  0.1  0.0  -0.0  1.0
  Mg  Mg15  2  0.14  0.0  0.27  1.0
  Mg  Mg16  2  0.27  0.0  0.27  1.0
  Mg  Mg17  2  0.41  0.0  0.27  1.0
  Mg  Mg18  2  0.44  0.0  -0.0  1.0
  C  C19  2  0.0  0.0  0.0  1.0
  O  O20  4  0.07  0.07  0.27  1.0
  O  O21  4  0.07  0.07  -0.0  1.0
  O  O22  4  0.14  0.14  0.14  1.0
  O  O23  4  0.14  0.14  0.4  1.0
  O  O24  4  0.15  0.12  -0.0  1.0
  O  O25  4  0.2  0.07  0.27  1.0
  O  O26  4  0.2  0.2  -0.0  1.0
  O  O27  4  0.21  0.21  0.27  1.0
  O  O28  4  0.27  0.13  0.13  1.0
  O  O29  4  0.27  0.13  0.41  1.0
  O  O30  4  0.34  0.07  0.27  1.0
  O  O31  4  0.39  0.12  -0.0  1.0
  O  O32  2  0.0  0.0  0.15  1.0
  O  O33  2  0.0  0.0  0.39  1.0
  O  O34  2  0.14  0.0  0.13  1.0
  O  O35  2  0.14  0.0  0.41  1.0
  O  O36  2  0.27  0.0  0.24  1.0
  O  O37  2  0.27  0.0  0.3  1.0
  O  O38  2  0.4  0.0  0.13  1.0
  O  O39  2  0.4  0.0  0.41  1.0

Ca 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 C 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
CaMg30CO32 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaMg30CO32 clusters. Ca(1) is bonded in a 17-coordinate geometry to one Mg(5), one Mg(7), two equivalent Mg(11), two equivalent Mg(12), two equivalent Mg(6), one O(1), one O(7), one O(9), two equivalent O(13), two equivalent O(14), and two equivalent O(8) atoms. The Ca(1)-Mg(5) bond length is 2.05 Å. The Ca(1)-Mg(7) bond length is 2.05 Å. Both Ca(1)-Mg(11) bond lengths are 1.88 Å. Both Ca(1)-Mg(12) bond lengths are 1.88 Å. Both Ca(1)-Mg(6) bond lengths are 2.05 Å. The Ca(1)-O(1) bond length is 2.06 Å. The Ca(1)-O(7) bond length is 1.96 Å. The Ca(1)-O(9) bond length is 1.96 Å. Both Ca(1)-O(13) bond lengths are 2.08 Å. Both Ca(1)-O(14) bond lengths are 2.08 Å. Both Ca(1)-O(8) bond lengths are 1.96 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) and one O(15) atom. The Mg(1)-O(14) bond length is 0.23 Å. The Mg(1)-O(15) bond length is 1.09 Å. In the second Mg site, Mg(2) is bonded in a linear geometry to one O(1), one O(4), and two equivalent O(17) atoms. The Mg(2)-O(1) bond length is 0.26 Å. The Mg(2)-O(4) bond length is 0.26 Å. Both Mg(2)-O(17) bond lengths are 1.23 Å. In the third Mg site, Mg(3) is bonded to one O(18), one O(19), one O(2), one O(20), and one O(5) atom to form distorted MgO5 square pyramids that share  an edgeedge with one Mg(10)O6 octahedra and  an edgeedge with one Mg(9)O5 square pyramid. The Mg(3)-O(18) bond length is 1.09 Å. The Mg(3)-O(19) bond length is 1.20 Å. The Mg(3)-O(2) bond length is 1.12 Å. The Mg(3)-O(20) bond length is 1.20 Å. The Mg(3)-O(5) bond length is 1.12 Å. In the fourth Mg site, Mg(4) is bonded in a rectangular see-saw-like geometry to one O(3), one O(6), and two equivalent O(20) atoms. The Mg(4)-O(3) bond length is 1.01 Å. The Mg(4)-O(6) bond length is 1.01 Å. Both Mg(4)-O(20) bond lengths are 1.11 Å. In the fifth Mg site, Mg(5) is bonded in a 3-coordinate geometry to one Ca(1), one O(7), and two equivalent O(13) atoms. The Mg(5)-O(7) bond length is 1.20 Å. Both Mg(5)-O(13) bond lengths are 1.58 Å. In the sixth Mg site, Mg(6) is bonded in a 2-coordinate geometry to one Ca(1), one O(13), one O(15), and one O(8) atom. The Mg(6)-O(13) bond length is 1.58 Å. The Mg(6)-O(15) bond length is 0.94 Å. The Mg(6)-O(8) bond length is 1.20 Å. In the seventh Mg site, Mg(7) is bonded in a 3-coordinate geometry to one Ca(1), one C(1), one O(9), and two equivalent O(16) atoms. The Mg(7)-C(1) bond length is 1.22 Å. The Mg(7)-O(9) bond length is 1.20 Å. Both Mg(7)-O(16) bond lengths are 0.94 Å. In the eighth Mg site, Mg(8) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(7), and two equivalent O(17) atoms. The Mg(8)-O(10) bond length is 1.20 Å. The Mg(8)-O(7) bond length is 1.20 Å. Both Mg(8)-O(17) bond lengths are 1.15 Å. In the ninth Mg site, Mg(9) is bonded to one O(11), one O(17), one O(18), one O(19), and one O(8) atom to form MgO5 square pyramids that share  a cornercorner with one Mg(10)O6 octahedra and  an edgeedge with one Mg(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 8°. The Mg(9)-O(11) bond length is 1.20 Å. The Mg(9)-O(17) bond length is 1.15 Å. The Mg(9)-O(18) bond length is 1.15 Å. The Mg(9)-O(19) bond length is 1.17 Å. The Mg(9)-O(8) bond length is 1.20 Å. In the tenth Mg site, Mg(10) is bonded to one O(12), one O(9), two equivalent O(18), and two equivalent O(20) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The Mg(10)-O(12) bond length is 1.20 Å. The Mg(10)-O(9) bond length is 1.20 Å. Both Mg(10)-O(18) bond lengths are 1.15 Å. Both Mg(10)-O(20) bond lengths are 1.17 Å. In the eleventh Mg site, Mg(11) is bonded in a 3-coordinate geometry to one Ca(1), one O(13), one O(17), one O(7), and one O(8) atom. The Mg(11)-O(13) bond length is 1.53 Å. The Mg(11)-O(17) bond length is 1.00 Å. The Mg(11)-O(7) bond length is 1.18 Å. The Mg(11)-O(8) bond length is 1.18 Å. In the twelfth Mg site, Mg(12) is bonded in a 4-coordinate geometry to one Ca(1), one O(18), one O(2), one O(8), and one O(9) atom. The Mg(12)-O(18) bond length is 1.00 Å. The Mg(12)-O(2) bond length is 1.00 Å. The Mg(12)-O(8) bond length is 1.18 Å. The Mg(12)-O(9) bond length is 1.18 Å. In the thirteenth Mg site, Mg(13) is bonded in a distorted rectangular see-saw-like geometry to one O(15), one O(19), one O(2), and one O(8) atom. The Mg(13)-O(15) bond length is 1.04 Å. The Mg(13)-O(19) bond length is 1.30 Å. The Mg(13)-O(2) bond length is 1.29 Å. The Mg(13)-O(8) bond length is 1.18 Å. In the fourteenth Mg site, Mg(14) is bonded in a 5-coordinate geometry to one C(1), one O(16), one O(2), one O(20), one O(3), and one O(9) atom. The Mg(14)-C(1) bond length is 1.45 Å. The Mg(14)-O(16) bond length is 1.04 Å. The Mg(14)-O(2) bond length is 1.29 Å. The Mg(14)-O(20) bond length is 1.30 Å. The Mg(14)-O(3) bond length is 1.08 Å. The Mg(14)-O(9) bond length is 1.18 Å. In the fifteenth Mg site, Mg(15) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(17), and one O(4) atom. The Mg(15)-O(10) bond length is 1.18 Å. The Mg(15)-O(11) bond length is 1.18 Å. The Mg(15)-O(17) bond length is 1.00 Å. The Mg(15)-O(4) bond length is 1.51 Å. In the sixteenth Mg site, Mg(16) is bonded in a 2-coordinate geometry to one O(11), one O(12), one O(18), and one O(5) atom. The Mg(16)-O(11) bond length is 1.18 Å. The Mg(16)-O(12) bond length is 1.18 Å. The Mg(16)-O(18) bond length is 1.00 Å. The Mg(16)-O(5) bond length is 1.00 Å. In the seventeenth Mg site, Mg(17) is bonded in a distorted T-shaped geometry to one O(11), one O(19), and one O(5) atom. The Mg(17)-O(11) bond length is 1.18 Å. The Mg(17)-O(19) bond length is 1.30 Å. The Mg(17)-O(5) bond length is 1.29 Å. In the eighteenth Mg site, Mg(18) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(20), one O(5), and one O(6) atom. The Mg(18)-O(12) bond length is 1.18 Å. The Mg(18)-O(20) bond length is 1.30 Å. The Mg(18)-O(5) bond length is 1.29 Å. The Mg(18)-O(6) bond length is 1.08 Å. C(1) is bonded in a 6-coordinate geometry to one Mg(7), two equivalent Mg(14), one O(3), and two equivalent O(16) atoms. The C(1)-O(3) bond length is 1.31 Å. Both C(1)-O(16) bond lengths are 1.23 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) and one Mg(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mg(12), one Mg(13), one Mg(14), and one Mg(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(4), two equivalent Mg(14), and one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mg(2) and two equivalent Mg(15) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(16), one Mg(17), one Mg(18), and one Mg(3) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mg(4) and two equivalent Mg(18) atoms. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ca(1), one Mg(5), one Mg(8), and two equivalent Mg(11) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(11), one Mg(12), one Mg(13), one Mg(6), and one Mg(9) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Mg(10), one Mg(7), two equivalent Mg(12), and two equivalent Mg(14) atoms to form a mixture of distorted corner and edge-sharing OCaMg6 octahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mg(8) and two equivalent Mg(15) atoms. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Mg(15), one Mg(16), one Mg(17), and one Mg(9) atom. In the twelfth O site, O(12) is bonded to one Mg(10), two equivalent Mg(16), and two equivalent Mg(18) atoms to form distorted OMg5 square pyramids that share  a cornercorner with one O(9)CaMg6 octahedra, edges with two equivalent O(18)Mg5 square pyramids, and edges with two equivalent O(20)Mg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(11), one Mg(5), and one Mg(6) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ca(1) and one Mg(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(13), and one Mg(6) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Mg(14), one Mg(7), and one C(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Mg(11), one Mg(15), one Mg(2), one Mg(8), and one Mg(9) atom. In the eighteenth O site, O(18) is bonded to one Mg(10), one Mg(12), one Mg(16), one Mg(3), and one Mg(9) atom to form distorted OMg5 square pyramids that share  a cornercorner with one O(18)Mg5 square pyramid,  a cornercorner with one O(20)Mg5 square pyramid,  an edgeedge with one O(9)CaMg6 octahedra,  an edgeedge with one O(12)Mg5 square pyramid, and  an edgeedge with one O(20)Mg5 square pyramid. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Mg(13), one Mg(17), one Mg(3), and one Mg(9) atom. In the twentieth O site, O(20) is bonded to one Mg(10), one Mg(14), one Mg(18), one Mg(3), and one Mg(4) atom to form distorted OMg5 square pyramids that share  a cornercorner with one O(18)Mg5 square pyramid,  an edgeedge with one O(9)CaMg6 octahedra,  an edgeedge with one O(12)Mg5 square pyramid,  an edgeedge with one O(18)Mg5 square pyramid, and  an edgeedge with one O(20)Mg5 square pyramid.