data_PCOD7002644
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB8O14        PCOD7002644 R =  0.0058
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Si B8 O14"
_cell_formula_units_Z    4
_cell_length_a         14.2361
_cell_length_b         14.2361
_cell_length_c         12.4510
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2523.41
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.23039   0.49498   0.18739
B2      0.78252   0.50281   0.18030
B3      0.49250   0.22555   0.18248
B4      0.50103   0.77349   0.19210
B5      0.79435   0.50604   0.82573
B6      0.21397   0.50547   0.82496
B7      0.49850   0.77868   0.83161
B8      0.49697   0.21819   0.82262
Si9      0.34515   0.49497   0.00218
Si10     -0.34909   0.49950  -0.00020
Si11      0.49556   0.34190   0.00318
Si12      0.49554  -0.34599   0.01408
B13      0.64893   0.22951   0.69707
B14     -0.65379  -0.21184   0.69771
B15     -0.20480   0.65583   0.70349
B16      0.21299  -0.64805   0.69242
B17     -0.65695   0.21014  -0.69329
B18      0.65734  -0.20673  -0.69346
B19      0.21645   0.65030  -0.69201
B20     -0.22094  -0.64693  -0.69167
B21     -0.65296  -0.21229  -0.69029
B22      0.64477   0.22048  -0.69608
B23      0.20485  -0.65731  -0.69516
B24     -0.21897   0.64643  -0.68389
B25      0.64565  -0.22531   0.69773
B26     -0.65802   0.21175   0.70193
B27     -0.20375  -0.65433   0.70453
B28      0.20532   0.65894   0.69977
B29     -0.59712  -0.14972   0.50355
B30      0.59329   0.16655   0.50556
B31      0.14605  -0.59556   0.49931
B32     -0.15993   0.58172   0.51112
B33      0.59232  -0.15716   0.50194
B34     -0.59612   0.15858   0.50551
B35     -0.15546  -0.60747   0.50823
B36      0.15381   0.59498   0.50360
O1      0.30972   0.48956   0.12502
O2      0.20650   0.57851   0.23515
O3      0.19578   0.41259   0.22935
O4      0.70658   0.49789   0.11224
O5      0.79850   0.58681   0.23161
O6      0.80389   0.42234   0.23678
O7      0.48954   0.30884   0.12660
O8      0.57659   0.20105   0.22910
O9      0.41014   0.19593   0.22909
O10      0.49439   0.69030   0.13624
O11      0.58721   0.80039   0.23074
O12      0.42025   0.80557   0.24044
O13      0.81513   0.59317   0.78457
O14      0.80466   0.42778   0.76160
O15      0.72705   0.50089   0.90424
O16      0.20060   0.59245   0.77967
O17      0.20861   0.42653   0.76224
O18      0.25432   0.50015   0.92492
O19      0.58298   0.79020   0.77976
O20      0.41743   0.78162   0.77167
O21      0.49495   0.74291   0.93371
O22      0.56688   0.24393   0.75255
O23      0.40934   0.20117   0.78033
O24      0.50239   0.25155   0.92594
O25      0.40377   0.40217  -0.02777
O26      0.40650   0.58861  -0.01256
O27     -0.41272   0.40666  -0.01165
O28     -0.41059   0.59400  -0.00715
O29      0.64213   0.18874   0.59728
O30      0.72488   0.28344   0.72500
O31     -0.63704  -0.16645   0.60234
O32     -0.73099  -0.26901   0.70688
O33     -0.17035   0.63380   0.60339
O34     -0.28410   0.70999   0.71183
O35      0.17246  -0.63921   0.59290
O36      0.27451  -0.72001   0.71354
O37     -0.63776   0.18042  -0.59077
O38     -0.72530   0.27706  -0.70773
O39      0.64018  -0.17102  -0.59253
O40      0.71978  -0.28027  -0.70015
O41      0.18311   0.63822  -0.58931
O42      0.28365   0.71749  -0.71119
O43     -0.19011  -0.64109  -0.58718
O44     -0.29125  -0.70943  -0.71649
O45     -0.64385  -0.17977  -0.58670
O46      0.63074   0.19155  -0.59196
O47      0.16681  -0.64098  -0.59531
O48     -0.19993   0.61565  -0.58149
O49      0.62860  -0.18884   0.59754
O50     -0.64165   0.17717   0.60058
O51     -0.16771  -0.65683   0.60188
O52      0.16734   0.63790   0.60115
O53     -0.50179  -0.13573   0.49760
O54      0.49931   0.14525   0.51012
O55      0.13506  -0.49970   0.49992
O56     -0.13995   0.48761   0.51736
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     8t     0.2268   0.5000   0.1779
#    2     4n     0.3291   0.5000   0.0000
#    3    16u     0.6355   0.2192   0.6873
#    4     8q    -0.6004  -0.1665   0.5000
#
#   Coordination Sequence :
#
# PCOD7002644 SiB8O14         R =  0.0058  123
#   4
#   8  4 16  8
#    3   7  11  15  15  14  11  11  13   0
#    4   9  14  16  14  10   8  10  14   0
#    3   6   9  12  16  17  15  13  11   0
#    3   6   7  12  15  19  17  14  10   0
#
#_framework_density   14.27
#
