data_PCOD7000318
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB24O38       PCOD7000318 R =  0.0078
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Si B24 O38"
_cell_formula_units_Z    2
_cell_length_a         15.7822
_cell_length_b         15.7822
_cell_length_c         15.7835
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3931.29
_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      0.00027   0.00082   0.25160
Si2     -0.00524  -0.00027   0.75093
B3      0.11634   0.11513   0.16208
B4     -0.11921  -0.11819   0.16977
B5     -0.11672   0.11699   0.65894
B6      0.11778  -0.11513   0.66594
B7     -0.11532   0.12015   0.33458
B8      0.11557  -0.12119   0.33452
B9      0.11542   0.11388  -0.16498
B10     -0.12232  -0.12041  -0.16707
B11     -0.03140   0.24079   0.40888
B12      0.02490  -0.23867   0.41596
B13     -0.23391  -0.03115   0.91258
B14      0.22403   0.01460   0.91335
B15      0.01915   0.22859   0.08579
B16     -0.02059  -0.22528   0.08949
B17      0.23542  -0.02380  -0.41534
B18     -0.24245   0.03138  -0.41448
B19      0.03375  -0.24113  -0.41038
B20     -0.01964   0.22742  -0.42013
B21      0.24106   0.03105   0.08609
B22     -0.22727  -0.02419   0.08651
B23     -0.02214  -0.23044   0.91307
B24      0.03228   0.23682   0.91350
B25     -0.23896   0.02971   0.41156
B26      0.23396  -0.02973   0.41097
B27      0.04555   0.35995   0.32399
B28     -0.04054  -0.36272   0.32470
B29     -0.35750   0.02103   0.82506
B30      0.35815  -0.03830   0.83151
B31     -0.03504   0.36286   0.17079
B32      0.03648  -0.35786   0.16937
B33      0.36119   0.03975  -0.32287
B34     -0.35825  -0.05305  -0.32343
B35     -0.04117  -0.36576  -0.32312
B36      0.03902   0.35781  -0.33655
B37      0.36991  -0.03487   0.17188
B38     -0.35714   0.03359   0.16962
B39      0.03007  -0.36517   0.82890
B40     -0.03321   0.35809   0.81983
B41     -0.36748  -0.03802   0.32393
B42      0.36289   0.03558   0.32977
B43     -0.00575   0.50340   0.08496
B44      0.50310   0.00009   0.59449
B45      0.00463   0.49838   0.41042
B46      0.49988  -0.00045  -0.09012
B47      0.01497   0.49147  -0.08717
B48      0.50026   0.00658   0.42087
B49      0.01376   0.50367   0.58386
B50      0.50220   0.01189   0.08105
O1      0.06121   0.05307   0.18862
O2     -0.06550  -0.05538   0.19756
O3     -0.05191   0.06526   0.31119
O4      0.05733  -0.06135   0.30926
O5     -0.06119   0.05584   0.68673
O6      0.05815  -0.06054   0.69819
O7      0.04963   0.06235   0.81009
O8     -0.06709  -0.05781   0.80803
O9      0.08083   0.18933   0.13303
O10      0.19303   0.08922   0.12964
O11     -0.08157  -0.19169   0.14153
O12     -0.19113  -0.09172   0.12802
O13     -0.19334   0.08934   0.62805
O14     -0.08203   0.19081   0.62808
O15      0.19080  -0.08080   0.63309
O16      0.09065  -0.19059   0.63186
O17     -0.09095   0.19988   0.36030
O18     -0.18749   0.08606   0.36974
O19      0.08345  -0.19439   0.36933
O20      0.19075  -0.09121   0.36705
O21      0.18850   0.07404  -0.13932
O22      0.09344   0.18880  -0.12598
O23     -0.19978  -0.09443  -0.13610
O24     -0.08651  -0.19091  -0.13016
O25      0.03125   0.28704   0.36973
O26     -0.02430   0.22132   0.49323
O27     -0.03034  -0.29279   0.37596
O28      0.02933  -0.23846   0.50287
O29     -0.28680   0.02739   0.87600
O30     -0.21007  -0.02255   0.99561
O31      0.28740  -0.03632   0.88253
O32      0.21059   0.01999   0.99911
O33     -0.02981   0.29177   0.12022
O34      0.00107   0.19903   0.00605
O35      0.03401  -0.28537   0.12093
O36     -0.01967  -0.20614   0.00486
O37      0.29254   0.02835  -0.37549
O38      0.23518  -0.03075  -0.50205
O39     -0.28904  -0.02744  -0.37009
O40     -0.24073   0.02890  -0.50137
O41     -0.02008  -0.29180  -0.36424
O42      0.03481   0.28554  -0.38524
O43      0.29527  -0.02159   0.12874
O44     -0.27875   0.02935   0.13185
O45      0.02741  -0.28925   0.87180
O46     -0.02221   0.28445   0.86505
O47     -0.29318  -0.02137   0.36669
O48      0.28533   0.02586   0.36822
O49      0.01348   0.36295   0.24312
O50      0.04683   0.43433   0.36932
O51     -0.00963  -0.35661   0.24343
O52     -0.03619  -0.44083   0.36343
O53     -0.35495  -0.04008   0.76276
O54     -0.43504   0.03335   0.86316
O55      0.35505   0.00909   0.75832
O56      0.43589  -0.04475   0.87082
O57     -0.04362   0.43995   0.13062
O58      0.03823  -0.43379   0.12633
O59      0.43993   0.03945  -0.36060
O60     -0.43584  -0.04457  -0.36262
O61     -0.02596  -0.37218  -0.23748
O62     -0.03233  -0.43980  -0.36875
O63     -0.00867   0.35851  -0.26366
O64      0.04937   0.43418  -0.37747
O65      0.37451  -0.00541   0.25370
O66      0.44446  -0.03423   0.12650
O67     -0.37037  -0.01668   0.23961
O68     -0.42707   0.04565   0.11878
O69      0.04774  -0.43783   0.87388
O70     -0.02752   0.43280   0.86450
O71     -0.44071  -0.03379   0.37119
O72      0.43178   0.04430   0.38245
O73      0.00264   0.49358  -0.00101
O74      0.50414   0.00243   0.50757
O75      0.00923   0.50597   0.49697
O76      0.49388   0.01769  -0.00531
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     8o     0.1310   0.1310   0.1995
#    3    16p    -0.0240   0.2337   0.4139
#    4    16p     0.0784   0.3528   0.3128
#    5     8k     0.0000   0.5000   0.0804
#
#   Coordination Sequence :
#
# PCOD7000318 SiB24O38        R =  0.0078  132
#   5
#   2  8 16 16  8
#    4   8  16  20  26  36  40  48  66 100
#    3   7  13  19  27  31  42  49  68  91
#    3   6  11  18  25  32  40  52  66  83
#    3   6  10  14  23  33  44  54  67  78
#    3   6   9  14  21  32  47  58  65  76
#
#_framework_density   12.72
#
