data_PCOD7000551
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB6O11        PCOD7000551 R =  0.0071
Probable space group: P -3 1 C
;
_chemical_formula_sum  "Si B6 O11"
_cell_formula_units_Z    4
_cell_length_a         15.8682
_cell_length_b         15.8682
_cell_length_c         12.5103
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2728.07
_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      0.32991   0.66283   0.61864
Si2      0.32670   0.65857   0.87556
Si3      0.66666   0.33387   0.37955
Si4      0.66147   0.32801   0.12272
B5      0.55340   0.42295   0.45709
B6     -0.43626   0.13071   0.46166
B7     -0.13285  -0.55101   0.46288
B8     -0.43335  -0.56622   0.03714
B9     -0.13614   0.43982   0.03880
B10      0.56552   0.12597   0.03763
B11     -0.56113  -0.42925  -0.46419
B12      0.43497  -0.13407  -0.46310
B13      0.12776   0.54808  -0.45727
B14      0.43213   0.56051   0.95444
B15      0.12645  -0.44426   0.96547
B16     -0.57003  -0.13913   0.96008
B17     -0.04509   0.47846  -0.35538
B18     -0.47750  -0.51679  -0.35981
B19      0.52467   0.03686  -0.35745
B20     -0.48336   0.03347   0.85672
B21      0.51911   0.47270   0.85439
B22     -0.04382  -0.52163   0.85785
B23      0.03982  -0.47930   0.36022
B24      0.47462   0.51527   0.35192
B25     -0.51228  -0.03937   0.35561
B26      0.48341  -0.04672   0.14114
B27     -0.51586  -0.47370   0.13759
B28      0.03389   0.51431   0.14640
O1      0.32670   0.66223   0.74720
O2      0.21951   0.61581   0.57619
O3      0.39143   0.77252   0.57433
O4      0.37645   0.59974   0.57480
O5      0.37770   0.59746   0.91223
O6      0.21863   0.60760   0.92449
O7      0.38830   0.76760   0.92181
O8      0.66425   0.32864   0.25130
O9      0.61782   0.39552   0.42102
O10      0.60786   0.22520   0.42707
O11      0.77767   0.38577   0.42049
O12      0.61157   0.21829   0.07844
O13      0.77058   0.38869   0.07670
O14      0.59994   0.37719   0.08207
O15      0.51697   0.46265   0.38591
O16      0.54877   0.43796   0.56447
O17     -0.47189   0.05523   0.38966
O18     -0.44588   0.11079   0.56930
O19     -0.05271  -0.51007   0.39704
O20     -0.11886  -0.55124   0.57125
O21     -0.46879  -0.52134   0.10232
O22     -0.44253  -0.56288  -0.07185
O23     -0.06021   0.47086   0.10987
O24     -0.11801   0.44729  -0.06910
O25      0.52743   0.04760   0.10553
O26      0.55606   0.10826  -0.07043
O27     -0.52120  -0.46557  -0.39311
O28     -0.55683  -0.44435  -0.57188
O29      0.47743  -0.05774  -0.39239
O30      0.44735  -0.11323  -0.57041
O31      0.04944   0.51839  -0.39004
O32      0.11073   0.53827  -0.56575
O33      0.47420   0.52259   0.88890
O34      0.44111   0.55642   1.06321
O35      0.04987  -0.48121   0.89496
O36      0.10835  -0.44759   1.07322
O37     -0.52971  -0.06128   0.89136
O38     -0.55913  -0.12133   1.06813
O39     -0.06244   0.48179  -0.24853
O40     -0.46759  -0.53120  -0.25340
O41      0.52396   0.05452  -0.25033
O42      0.05395  -0.48511   0.25309
O43      0.46744   0.52910   0.24476
O44     -0.52609  -0.06300   0.24918
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Starting Wyckoff positions:
#
#    1     4f     0.3333   0.6667   0.6405
#    2    12i     0.5649   0.4340   0.4777
#    3    12i    -0.0504   0.4397  -0.3531
#
#   Coordination Sequence :
#
# PCOD7000551 SiB6O11         R =  0.0071  163
#   3
#   4 12 12
#    4   9  12  15  22  35  46  48  60  96
#    3   6  11  15  22  32  40  50  66  80
#    3   5   9  18  24  26  36  56  70  76
#
#_framework_density   10.26
#
