data_PCOD7000908
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000908 R =  0.0075
Probable space group: P 6/M C C
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z   12
_cell_length_a         13.2263
_cell_length_b         13.2263
_cell_length_c         13.2559
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2008.26
_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      0.26956   0.36045   0.80794
B2      0.63244   0.89493   0.79601
B3      0.09644   0.72738   0.80680
B4      0.72827   0.63144   0.79592
B5      0.37215   0.10238   0.80725
B6      0.89103   0.26915   0.80969
B7      0.37778   0.26407   0.69985
B8      0.89561   0.62326   0.69571
B9      0.73884   0.10266   0.69414
B10      0.60596   0.71605   0.69489
B11      0.09915   0.35948   0.70731
B12      0.26209   0.89798   0.69962
B13      0.70960   0.61364   0.18791
B14      0.38303   0.10829   0.19455
B15      0.89403   0.28241   0.20350
B16      0.26387   0.36589   0.21067
B17      0.62885   0.90584   0.19791
B18      0.09916   0.73371   0.20591
B19      0.62939   0.73349   0.29830
B20      0.09568   0.37340   0.31254
B21      0.28089   0.90333   0.30250
B22      0.38544   0.27450   0.30493
B23      0.88627   0.63840   0.30045
B24      0.73796   0.11036   0.30478
Si25      0.26264   0.08129   0.00766
Si26     -0.08914   0.18717   0.00624
Si27     -0.19231  -0.27442   0.00209
Si28     -0.27505  -0.08542   0.00155
Si29      0.07813  -0.19230   0.01047
Si30      0.18444   0.27086   0.01073
Si31      0.08390   0.26153   0.50344
Si32      0.18949  -0.08163   0.49202
Si33     -0.27585  -0.19745   0.50486
Si34     -0.08165  -0.26739   0.50003
Si35     -0.17625   0.07840   0.50198
Si36      0.27930   0.18797   0.49588
O1      0.32245   0.31210   0.75242
O2      0.20244   0.39786   0.75881
O3      0.25186   0.34020   0.90995
O4      0.57804   0.79033   0.74442
O5      0.69263   0.99557   0.74027
O6      0.65520   0.89249   0.89675
O7      0.19555   0.79493   0.75096
O8     -0.00843   0.66386   0.75759
O9      0.09603   0.75732   0.90588
O10      0.78909   0.59467   0.73679
O11      0.65640   0.66493   0.75050
O12      0.76977   0.66892   0.89144
O13      0.42174   0.20540   0.75380
O14      0.32334  -0.00036   0.75371
O15      0.32378   0.10357   0.89880
O16      0.79189   0.20051   0.75427
O17      0.99693   0.31515   0.76125
O18      0.88334   0.24472   0.91105
O19      0.34552   0.22683   0.60246
O20      0.91254   0.65514   0.59580
O21      0.77426   0.11911   0.59520
O22      0.63147   0.73379   0.59357
O23      0.09697   0.32907   0.60791
O24      0.23422   0.90279   0.60075
O25      0.65934   0.66996   0.23543
O26      0.78771   0.59467   0.24166
O27      0.73161   0.62838   0.08585
O28      0.41998   0.21094   0.24686
O29      0.35884   0.10932   0.09397
O30      0.33165   0.00552   0.24807
O31      0.79361   0.21853   0.25923
O32      0.99972   0.33943   0.25214
O33      0.88878   0.23965   0.10802
O34      0.20059   0.40101   0.26838
O35      0.32173   0.31770   0.25887
O36      0.24069   0.35148   0.10899
O37      0.59779   0.80847   0.25569
O38      0.68712   1.01274   0.24468
O39      0.64061   0.89756   0.09562
O40      0.20357   0.80119   0.25471
O41     -0.00465   0.69149   0.25729
O42      0.10177   0.74280   0.10253
O43      0.66545   0.74945   0.39699
O44      0.07915   0.33850   0.41153
O45      0.26634   0.90400   0.40506
O46      0.37275   0.24946   0.40618
O47      0.87179   0.64933   0.40187
O48      0.78222   0.10766   0.39758
O49      0.16400  -0.05395   0.01709
O50      0.20218   0.15954   0.02235
O51     -0.16842   0.04735   0.00348
O52      0.04720   0.22558   0.00213
O53     -0.22278  -0.17135   0.01286
O54     -0.05490  -0.22105   0.01960
O55     -0.03691   0.13870   0.50641
O56      0.18943   0.23614   0.48884
O57      0.05227  -0.17141   0.47922
O58      0.20957   0.04867   0.48431
O59     -0.16167  -0.20960   0.51993
O60     -0.23543  -0.06115   0.50956
#
#_symmetry_space_group_name_H-M  P 6/M C C
#_symmetry_Int_Tables_number  192
#
#   Starting Wyckoff positions:
#
#    1    24m     0.2671   0.3739   0.8137
#    2    12l     0.2911   0.1037   0.0000
#
#   Coordination Sequence :
#
# PCOD7000908 SiB2O5          R =  0.0075  192
#   2
#  24 12
#    3   7  12  16  17  13  14  13  13   0
#    4  10  13  14  14  14  12  14  14   0
#
#_framework_density   17.93
#
