data_PCOD7002665
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB8O14        PCOD7002665 R =  0.0060
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Si B8 O14"
_cell_formula_units_Z    4
_cell_length_a         13.3526
_cell_length_b         13.3526
_cell_length_c         12.6987
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2264.07
_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
Si1      0.78981   0.78592  -0.00106
Si2      0.20546   0.20475  -0.00153
Si3      0.20641   0.78850   0.50061
Si4      0.79701   0.20616   0.50136
B5      0.75300   0.75454   0.21311
B6     -0.74878  -0.75588   0.21052
B7     -0.75048   0.74944   0.71307
B8      0.75103  -0.75053   0.71376
B9     -0.75462   0.75485   0.28650
B10      0.75177  -0.75201   0.28677
B11      0.74510   0.74645  -0.21343
B12     -0.74801  -0.75326  -0.21485
B13      0.74690   0.00421  -0.00026
B14     -0.74087  -0.00857  -0.00024
B15     -0.01022   0.73563   0.50141
B16      0.01444  -0.74395   0.49838
B17     -0.75243   0.00691   0.49831
B18      0.75232  -0.01131   0.50083
B19      0.00919   0.74719   0.00139
B20     -0.01313  -0.75088   0.00087
B21      0.69551   0.07734  -0.18893
B22     -0.68561  -0.08170  -0.18886
B23     -0.08115   0.68176   0.31310
B24      0.08151  -0.69533   0.30847
B25     -0.68504   0.07773   0.68532
B26      0.69150  -0.08338   0.68619
B27      0.07774   0.68123   0.19076
B28     -0.08191  -0.68849   0.18822
B29     -0.68023  -0.07866   0.18919
B30      0.68680   0.08066   0.18576
B31      0.08338  -0.69406   0.68862
B32     -0.08287   0.69194   0.69139
B33      0.68768  -0.07555   0.31131
B34     -0.68351   0.07766   0.31319
B35     -0.08045  -0.69046  -0.18909
B36      0.07989   0.69126  -0.18655
O1      0.74224   0.74170   0.10599
O2      0.73771   0.74112  -0.10546
O3      0.90743   0.75972  -0.00452
O4      0.77665   0.90586  -0.00107
O5      0.21620   0.08459  -0.00291
O6      0.08825   0.23308   0.00045
O7      0.25803   0.24890   0.10271
O8      0.25572   0.24975  -0.10666
O9      0.08893   0.76180   0.50258
O10      0.25727   0.74309   0.60517
O11      0.25505   0.74503   0.39398
O12      0.21883   0.90845   0.50049
O13      0.78346   0.08636   0.50485
O14      0.74684   0.25331   0.60561
O15      0.74714   0.24886   0.39494
O16      0.91476   0.23194   0.50137
O17      0.83159   0.70721   0.26211
O18      0.70994   0.83603   0.26117
O19     -0.82822  -0.70936   0.25883
O20     -0.70278  -0.83307   0.26330
O21     -0.70451   0.82799   0.76350
O22     -0.82987   0.70487   0.76353
O23      0.82727  -0.70116   0.76467
O24      0.70810  -0.83021   0.76549
O25     -0.83315   0.70774   0.23721
O26     -0.70733   0.83302   0.23679
O27      0.82712  -0.70026   0.23709
O28      0.70709  -0.82853   0.23177
O29      0.70043   0.82499  -0.26545
O30      0.82427   0.70104  -0.26340
O31     -0.70425  -0.83182  -0.26741
O32     -0.82448  -0.70283  -0.26440
O33      0.73783   0.05654  -0.09289
O34      0.73263   0.05433   0.09291
O35     -0.72593  -0.06117  -0.09171
O36     -0.72391  -0.05533   0.09436
O37     -0.06013   0.72770   0.40747
O38     -0.06386   0.72982   0.59296
O39      0.06380  -0.74081   0.40372
O40      0.06785  -0.73297   0.58994
O41     -0.72828   0.05603   0.58973
O42     -0.73479   0.05354   0.40370
O43      0.73698  -0.06572   0.59093
O44      0.73459  -0.05540   0.40519
O45      0.05368   0.72478   0.09603
O46      0.06383   0.73260  -0.08890
O47     -0.06349  -0.73542   0.09385
O48     -0.06259  -0.73134  -0.09160
O49      0.66875  -0.00191  -0.25210
O50     -0.65951  -0.00170  -0.25115
O51     -0.00071   0.65095   0.25340
O52     -0.00023  -0.66633   0.24995
O53     -0.64984  -0.00082   0.25249
O54      0.65664   0.00423   0.25124
O55      0.00124  -0.67006   0.74860
O56     -0.00273   0.66730   0.75429
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     4i     0.7612   0.7612   0.0000
#    2     8o     0.7712   0.7712   0.1911
#    3     8n     0.6848  -0.0067   0.0000
#    4    16p     0.6899   0.0794  -0.1743
#
#   Coordination Sequence :
#
# PCOD7002665 SiB8O14         R =  0.0060  132
#   4
#   4  8  8 16
#    4   8   8  12  20  17  12  14  14   0
#    3   7  10  13  17  17  15  13  13   0
#    3   7  10  13  17  17  14  14  14   0
#    3   6  10  13  16  18  15  14  13   0
#
#_framework_density   15.90
#
