data_CsBe4Al4(B3O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBe4Al4(B3O7)4
_chemical_formula_sum   'Cs1 Be4 Al4 B12 O28'
_cell_volume   392.56
_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  Cs20  1  0.0  0.0  0.0  1.0
  Be  Be16  1  0.43  0.89  0.89  1.0
  Be  Be17  1  0.89  0.43  0.89  1.0
  Be  Be18  1  0.89  0.89  0.43  1.0
  Be  Be19  1  0.43  0.43  0.43  1.0
  Al  Al0  1  0.64  0.64  0.64  1.0
  Al  Al1  1  0.68  0.68  0.64  1.0
  Al  Al2  1  0.68  0.64  0.68  1.0
  Al  Al3  1  0.64  0.68  0.68  1.0
  B  B4  1  0.66  0.82  0.0  1.0
  B  B5  1  0.82  0.66  0.0  1.0
  B  B6  1  0.5  0.66  0.0  1.0
  B  B7  1  0.66  0.5  0.0  1.0
  B  B8  1  0.66  0.0  0.82  1.0
  B  B9  1  0.0  0.66  0.82  1.0
  B  B10  1  0.82  0.0  0.66  1.0
  B  B11  1  0.5  0.0  0.66  1.0
  B  B12  1  0.0  0.82  0.66  1.0
  B  B13  1  0.0  0.5  0.66  1.0
  B  B14  1  0.66  0.0  0.5  1.0
  B  B15  1  0.0  0.66  0.5  1.0
  O  O21  1  0.66  0.66  0.72  1.0
  O  O22  1  0.67  0.67  0.72  1.0
  O  O23  1  0.39  0.99  0.99  1.0
  O  O24  1  0.33  0.93  0.99  1.0
  O  O25  1  0.99  0.39  0.99  1.0
  O  O26  1  0.93  0.33  0.99  1.0
  O  O27  1  0.66  0.72  0.66  1.0
  O  O28  1  0.72  0.66  0.66  1.0
  O  O29  1  0.61  0.67  0.66  1.0
  O  O30  1  0.67  0.61  0.66  1.0
  O  O31  1  0.53  0.79  0.79  1.0
  O  O32  1  0.79  0.53  0.79  1.0
  O  O33  1  0.33  0.99  0.93  1.0
  O  O34  1  0.99  0.33  0.93  1.0
  O  O35  1  0.99  0.99  0.39  1.0
  O  O36  1  0.33  0.33  0.39  1.0
  O  O37  1  0.79  0.79  0.53  1.0
  O  O38  1  0.53  0.53  0.53  1.0
  O  O39  1  0.67  0.72  0.67  1.0
  O  O40  1  0.61  0.66  0.67  1.0
  O  O41  1  0.72  0.67  0.67  1.0
  O  O42  1  0.66  0.61  0.67  1.0
  O  O43  1  0.93  0.99  0.33  1.0
  O  O44  1  0.99  0.93  0.33  1.0
  O  O45  1  0.33  0.39  0.33  1.0
  O  O46  1  0.39  0.33  0.33  1.0
  O  O47  1  0.67  0.66  0.61  1.0
  O  O48  1  0.66  0.67  0.61  1.0

data_CsBe4Al4(B3O7)4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.36
_cell_length_b   10.36
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBe4Al4(B3O7)4
_chemical_formula_sum   'Cs3 Be12 Al12 B36 O84'
_cell_volume   1177.69
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Cs  Cs0  3  0.0  0.0  0.0  1.0
  Be  Be1  9  0.03  0.52  0.4  1.0
  Be  Be2  3  0.0  0.0  0.43  1.0
  Al  Al3  9  0.01  0.03  0.67  1.0
  Al  Al4  3  0.0  0.0  0.64  1.0
  B  B5  18  0.11  0.39  0.39  1.0
  B  B6  18  0.17  0.49  0.49  1.0
  O  O7  18  0.01  0.04  0.64  1.0
  O  O8  18  0.18  0.42  0.75  1.0
  O  O9  9  0.03  0.02  0.68  1.0
  O  O10  9  0.04  0.02  0.35  1.0
  O  O11  9  0.04  0.02  0.68  1.0
  O  O12  9  0.08  0.92  0.7  1.0
  O  O13  9  0.2  0.4  0.79  1.0
  O  O14  3  0.0  0.0  0.53  1.0

Cs Be Be Be Be Al Al Al Al B B B B B B B B B B B B 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 Be Be Be Be Al Al Al Al B B B B B B B B B B B B 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 44 - - o 0 43 - - o 0 35 - - o 0 10 - - o 0 9 - - o 0 34 - o - 0 26 - o - 0 25 - o - 0 15 - o - 0 13 - o - 0 33 o - - 0 24 o - - 0 23 o - - 0 17 o - - 0 14 o - - 1 33 o o o 1 24 o o o 1 23 o o o 1 31 o o o 1 9 o o + 1 11 o o + 1 13 o + o 1 16 o + o 2 32 o o o 2 34 o o o 2 26 o o o 2 25 o o o 2 10 o o + 2 12 o o + 2 14 + o o 2 18 + o o 3 37 o o o 3 44 o o o 3 43 o o o 3 35 o o o 3 15 o + o 3 17 + o o 3 19 o + o 3 20 + o o 4 46 o o o 4 45 o o o 4 36 o o o 4 38 o o o 5 40 o o o 5 29 o o o 5 42 o o o 5 30 o o o 5 48 o o o 5 47 o o o 5 38 o o o 6 48 o o o 6 47 o o o 6 39 o o o 6 27 o o o 6 41 o o o 6 28 o o o 6 37 o o o 7 42 o o o 7 30 o o o 7 22 o o o 7 21 o o o 7 41 o o o 7 28 o o o 7 32 o o o 8 40 o o o 8 29 o o o 8 22 o o o 8 21 o o o 8 39 o o o 8 27 o o o 8 31 o o o 9 31 o o - 9 11 o o o 9 10 o o o 9 13 o + - 10 32 o o - 10 12 o o o 10 14 + o - 11 12 o o o 11 31 o o - 12 32 o o - 13 31 o - o 13 16 o o o 13 15 o o o 14 32 - o o 14 18 o o o 14 17 o o o 15 37 o - o 15 19 o o o 15 17 + - o 16 31 o - o 16 19 o o o 17 37 - o o 17 20 o o o 18 32 - o o 18 20 o o o 19 37 o - o 20 37 - o o 21 22 o o o 21 31 o o o 21 32 o o o 22 31 o o o 22 32 o o o 23 24 o o o 23 33 o o o 24 33 o o o 25 26 o o o 25 34 o o o 26 34 o o o 27 39 o o o 27 31 o o o 27 37 o o o 28 41 o o o 28 32 o o o 28 37 o o o 29 40 o o o 29 31 o o o 29 38 o o o 30 42 o o o 30 32 o o o 30 38 o o o 31 40 o o o 31 39 o o o 32 42 o o o 32 41 o o o 35 43 o o o 35 44 o o o 36 46 o o o 36 45 o o o 37 48 o o o 37 47 o o o 37 41 o o o 37 39 o o o 38 48 o o o 38 47 o o o 38 42 o o o 38 40 o o o 43 44 o o o 45 46 o o o 47 48 o o o 
CsBe4Al4(B3O7)4 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 12-coordinate geometry to six equivalent B(1) and six equivalent O(4) atoms. All Cs(1)-B(1) bond lengths are 2.80 Å. All Cs(1)-O(4) bond lengths are 2.48 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 4-coordinate geometry to two equivalent B(1), two equivalent B(2), one O(3), one O(6), and two equivalent O(4) atoms. Both Be(1)-B(1) bond lengths are 1.91 Å. Both Be(1)-B(2) bond lengths are 1.91 Å. The Be(1)-O(3) bond length is 1.12 Å. The Be(1)-O(6) bond length is 1.27 Å. Both Be(1)-O(4) bond lengths are 1.12 Å. In the second Be site, Be(2) is bonded in a distorted rectangular see-saw-like geometry to one O(8) and three equivalent O(7) atoms. The Be(2)-O(8) bond length is 1.27 Å. All Be(2)-O(7) bond lengths are 1.12 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one O(8) and six equivalent O(5) atoms. The Al(1)-O(8) bond length is 1.32 Å. All Al(1)-O(5) bond lengths are 0.33 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to one O(6); two equivalent O(5); and four equivalent O(1,2) atoms. The Al(2)-O(6) bond length is 1.32 Å. Both Al(2)-O(5) bond lengths are 0.33 Å. All Al(2)-O(1,2) bond lengths are 0.33 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one Cs(1), one Be(1), one B(2), two equivalent B(1), and one O(6) atom. The B(1)-B(2) bond length is 1.67 Å. There is one shorter (1.67 Å) and one longer (1.84 Å) B(1)-B(1) bond length. The B(1)-O(6) bond length is 1.83 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to one Be(1), one B(1), one B(2), and one O(6) atom. The B(2)-B(2) bond length is 1.67 Å. The B(2)-O(6) bond length is 1.83 Å. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Be(1) and two equivalent O(4) atoms. Both O(3)-O(4) bond lengths are 0.57 Å. In the second O site, O(4) is bonded in a 4-coordinate geometry to one Cs(1), one Be(1), one O(3), and one O(4) atom. The O(4)-O(4) bond length is 0.57 Å. In the third O site, O(5) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one O(5) atom. The O(5)-O(5) bond length is 0.10 Å. In the fourth O site, O(6) is bonded in a 6-coordinate geometry to one Be(1), one Al(2), two equivalent B(1), and two equivalent B(2) atoms. In the fifth O site, O(7) is bonded in a 3-coordinate geometry to one Be(2) and two equivalent O(7) atoms. Both O(7)-O(7) bond lengths are 0.57 Å. In the sixth O site, O(8) is bonded in a linear geometry to one Be(2) and one Al(1) atom. In the seventh O site, O(1,2) is bonded in a 3-coordinate geometry to two equivalent Al(2) and one O(1,2) atom. The O(1,2)-O(1,2) bond length is 0.10 Å.