data_PCOD7000684
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB4O8         PCOD7000684 R =  0.0085
Probable space group: P 6/M
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_chemical_formula_sum  "Si B4 O8"
_cell_formula_units_Z    6
_cell_length_a         15.4779
_cell_length_b         15.4779
_cell_length_c          9.0143
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1870.20
_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      0.55685   0.76653   0.70930
B2      0.23168   0.79626   0.70551
B3      0.20559   0.44179   0.71310
B4      0.43433   0.22836   0.70058
B5      0.75642   0.21146   0.71620
B6      0.81323   0.56118   0.72030
B7      0.45167   0.24360   0.28171
B8      0.75792   0.20097   0.29892
B9      0.79310   0.55626   0.29778
B10      0.56023   0.76414   0.28793
B11      0.24384   0.79811   0.28691
B12      0.19736   0.44358   0.29219
B13      0.52826   0.63712   0.49658
B14     -0.63537  -0.10124   0.49970
B15      0.10028  -0.53406   0.50365
B16     -0.52461  -0.63636   0.50193
B17      0.63280   0.10176   0.50395
B18     -0.09507   0.53730   0.49835
B19      0.51849   0.85965   0.49920
B20     -0.85490  -0.33938   0.49407
B21      0.33636  -0.51791   0.50100
B22     -0.52195  -0.86264   0.48979
B23      0.85391   0.34261   0.50455
B24     -0.33206   0.51416   0.52179
Si25      0.74679   0.45798   0.00477
Si26     -0.45892   0.28730  -0.01358
Si27     -0.28870  -0.74732   0.00849
Si28     -0.74622  -0.45622   0.00172
Si29      0.45766  -0.28429   0.00028
Si30      0.28627   0.74834  -0.00502
O1      0.55864   0.69310   0.62488
O2      0.54524   0.83709   0.63332
O3      0.52490   0.74238   0.85298
O4      0.25702   0.78650   0.84786
O5      0.30644   0.87322   0.62556
O6      0.16765   0.71298   0.62508
O7      0.12810   0.43629   0.63044
O8      0.28940   0.45828   0.63673
O9      0.21357   0.47363   0.85732
O10      0.42637   0.29883   0.61718
O11      0.45458   0.16383   0.62306
O12      0.47169   0.25782   0.84122
O13      0.68192   0.13388   0.63754
O14      0.82166   0.29616   0.63958
O15      0.74799   0.21605   0.86680
O16      0.89027   0.56878   0.63439
O17      0.72733   0.54078   0.64578
O18      0.80284   0.52703   0.86350
O19      0.47371   0.26039   0.13351
O20      0.45741   0.32163   0.36264
O21      0.45916   0.17105   0.35918
O22      0.69221   0.11926   0.38111
O23      0.81829   0.28683   0.37713
O24      0.72761   0.20581   0.15752
O25      0.77877   0.52493   0.15303
O26      0.87501   0.56664   0.37360
O27      0.71261   0.53859   0.38430
O28      0.56253   0.68836   0.36508
O29      0.54059   0.82726   0.37016
O30      0.52912   0.74535   0.14309
O31      0.25978   0.79269   0.13829
O32      0.31337   0.87849   0.36742
O33      0.18231   0.71193   0.36368
O34      0.11565   0.43181   0.37054
O35      0.28024   0.46309   0.37429
O36      0.20938   0.47651   0.14839
O37      0.43629   0.55164   0.49589
O38     -0.55169  -0.11080   0.50036
O39      0.11182  -0.43983   0.50136
O40     -0.43146  -0.55634   0.53060
O41      0.54629   0.10521   0.48713
O42     -0.10365   0.44441   0.49529
O43      0.62725   0.40320  -0.01555
O44      0.77703   0.37261   0.01984
O45     -0.40417   0.22182  -0.01173
O46     -0.62599  -0.40067   0.00423
O47     -0.77822  -0.37180  -0.00223
O48      0.40264  -0.21886  -0.00162
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1    12l     0.6215   0.8073   0.7173
#    2     6k     0.5470   0.6267   0.5000
#    3     6k     0.5144   0.8436   0.5000
#    4     6j     0.7926   0.4715   0.0000
#
#   Coordination Sequence :
#
# PCOD7000684 SiB4O8          R =  0.0085  175
#   3
#  12 12  6
#    3   6   9  10   7   8   7   8   7   0
#    3   5   8  11  10   6   6   8  10   0
#    4   8  10   6   6   8  10   6   6   0
#
#_framework_density   16.04
#
