data_Ca5Mg24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Mg24
_chemical_formula_sum   'Ca5 Mg24'
_cell_volume   744.37
_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  0.59  0.41  0.59  1.0
  Ca  Ca1  1  0.41  0.59  0.59  1.0
  Ca  Ca2  1  0.59  0.59  0.41  1.0
  Ca  Ca3  1  0.12  0.12  0.12  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.05  0.95  0.24  1.0
  Mg  Mg6  1  0.95  0.05  0.24  1.0
  Mg  Mg7  1  0.05  0.05  0.18  1.0
  Mg  Mg8  1  0.66  0.66  0.47  1.0
  Mg  Mg9  1  0.05  0.18  0.05  1.0
  Mg  Mg10  1  0.66  0.47  0.66  1.0
  Mg  Mg11  1  0.95  0.24  0.05  1.0
  Mg  Mg12  1  0.05  0.24  0.95  1.0
  Mg  Mg13  1  0.24  0.95  0.05  1.0
  Mg  Mg14  1  0.24  0.05  0.95  1.0
  Mg  Mg15  1  0.47  0.66  0.66  1.0
  Mg  Mg16  1  0.18  0.05  0.05  1.0
  Mg  Mg17  1  0.38  0.62  0.1  1.0
  Mg  Mg18  1  0.62  0.38  0.1  1.0
  Mg  Mg19  1  0.09  0.09  0.61  1.0
  Mg  Mg20  1  0.62  0.62  0.32  1.0
  Mg  Mg21  1  0.09  0.61  0.09  1.0
  Mg  Mg22  1  0.62  0.32  0.62  1.0
  Mg  Mg23  1  0.62  0.1  0.38  1.0
  Mg  Mg24  1  0.38  0.1  0.62  1.0
  Mg  Mg25  1  0.1  0.62  0.38  1.0
  Mg  Mg26  1  0.1  0.38  0.62  1.0
  Mg  Mg27  1  0.32  0.62  0.62  1.0
  Mg  Mg28  1  0.61  0.09  0.09  1.0

data_Ca5Mg24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.15
_cell_length_b   16.15
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca5Mg24
_chemical_formula_sum   'Ca15 Mg72'
_cell_volume   2233.12
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Ca  Ca0  9  0.06  0.12  0.53  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ca  Ca2  3  0.0  0.0  0.12  1.0
  Mg  Mg3  18  0.02  0.27  0.37  1.0
  Mg  Mg4  18  0.16  0.03  0.08  1.0
  Mg  Mg5  9  0.01  0.5  0.6  1.0
  Mg  Mg6  9  0.06  0.13  0.6  1.0
  Mg  Mg7  9  0.09  0.04  0.09  1.0
  Mg  Mg8  9  0.1  0.2  0.52  1.0

Ca Ca Ca Ca 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
Ca Ca Ca Ca 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 0 10 o o o 0 22 o o o 0 23 o o o 0 24 o o o 1 15 o o o 1 25 o o o 1 26 o o o 1 27 o o o 2 8 o o o 2 17 o o o 2 18 o o o 2 20 o o o 3 4 o o o 3 7 o o o 3 9 o o o 3 16 o o o 5 7 o + o 5 6 - + o 5 19 o + o 5 21 o o o 6 7 + o o 6 19 + o o 6 28 o o o 8 20 o o o 9 12 o o - 9 11 - o o 10 22 o o o 11 12 + o - 11 21 + o o 11 28 o o o 12 19 o o o 12 21 o o + 13 16 o + o 13 14 o + - 13 21 o o o 13 28 o + o 14 16 o o + 14 19 o o o 14 28 o o + 15 27 o o o 17 21 o o o 17 20 o o o 18 20 o o o 18 28 o o o 19 26 o o o 19 24 o o o 21 25 o o o 22 23 o o o 22 24 o o o 23 28 o o o 25 27 o o o 26 27 o o o 
Ca5Mg24 crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in an L-shaped geometry to one Mg(3) and one Mg(6) atom. The Ca(1)-Mg(3) bond length is 0.66 Å. The Ca(1)-Mg(6) bond length is 1.06 Å. In the second Ca site, Ca(2) is bonded in a distorted trigonal pyramidal geometry to one Ca(3) and three equivalent Mg(2) atoms. The Ca(2)-Ca(3) bond length is 1.15 Å. All Ca(2)-Mg(2) bond lengths are 1.25 Å. In the third Ca site, Ca(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2) and three equivalent Mg(2) atoms. All Ca(3)-Mg(2) bond lengths are 1.52 Å. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), and two equivalent Mg(5) atoms. The Mg(1)-Mg(1) bond length is 1.54 Å. The Mg(1)-Mg(2) bond length is 1.28 Å. There is one shorter (3.24 Å) and one longer (3.47 Å) Mg(1)-Mg(5) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mg(1) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Ca(1) atom. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to one Mg(5) and one Mg(6) atom. The Mg(4)-Mg(5) bond length is 2.83 Å. The Mg(4)-Mg(6) bond length is 2.56 Å. In the fifth Mg site, Mg(5) is bonded in a distorted water-like geometry to two equivalent Mg(4) and four equivalent Mg(1) atoms. In the sixth Mg site, Mg(6) is bonded in a single-bond geometry to one Ca(1) and two equivalent Mg(4) atoms.