data_PCOD7000808
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si6B22O45      PCOD7000808 R =  0.0099
Probable space group: P -6 M 2
;
_chemical_formula_sum  "Si6 B22 O45"
_cell_formula_units_Z    1
_cell_length_a         14.8277
_cell_length_b         14.8277
_cell_length_c          7.1425
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1359.98
_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      0.33098   0.67394   0.51037
B2      0.43748  -0.41629   0.44158
B3      0.42076   0.87073   0.57021
B4     -0.87000  -0.43657   0.47048
Si5     -0.93745  -0.65680   0.50779
Si6      0.65206  -0.28779   0.50102
Si7      0.27869   0.94104   0.48600
Si8      0.64093   0.92266   0.51907
Si9      0.28559  -0.63981   0.50594
Si10     -0.93237  -0.28020   0.50975
B11     -1.05998  -0.36674   0.18661
B12      0.37601  -0.68472   0.20044
B13      0.67607   1.04625   0.19231
B14     -1.05989  -0.36612  -0.18727
B15      0.37471  -0.69029  -0.17447
B16      0.68787   1.05211  -0.18045
B17      0.36465   1.06445   0.17489
B18      0.69526  -0.36551   0.18744
B19     -1.05497  -0.68632   0.18241
B20      0.36542   1.06564  -0.20084
B21      0.68289  -0.37786  -0.18759
B22     -1.06432  -0.69875  -0.18947
B23      0.58106  -0.56812   0.19024
B24      0.56904   1.14553   0.17266
B25     -1.14484  -0.57085   0.17219
B26      0.57683  -0.58074  -0.17394
B27      0.56811   1.13783  -0.18503
B28     -1.13953  -0.57052  -0.18493
O1      0.35438   0.76566   0.59794
O2      0.41112   0.66046   0.44773
O3      0.23482   0.61454   0.42956
O4      0.53710  -0.38871   0.49374
O5      0.36084  -0.51641   0.48070
O6      0.37789   0.92382   0.48569
O7      0.52329   0.90026   0.54020
O8     -0.91253  -0.53835   0.52717
O9     -0.90891  -0.37466   0.52870
O10     -0.99780  -0.70417   0.31329
O11     -0.83303  -0.66438   0.51172
O12     -1.01204  -0.72306   0.67905
O13      0.71094  -0.28785   0.31118
O14      0.64428  -0.18394   0.51674
O15      0.71099  -0.30108   0.67952
O16      0.28569   1.00451   0.29842
O17      0.28947   1.01052   0.66779
O18      0.17301   0.83064   0.50030
O19      0.68718   0.98614   0.32648
O20      0.70780   0.99430   0.69289
O21      0.30229  -0.69891   0.33159
O22      0.31169  -0.67785   0.69955
O23     -0.99690  -0.29599   0.31880
O24     -1.00390  -0.28791   0.68625
O25     -1.04749  -0.34124   0.00002
O26     -1.10974  -0.47061   0.23356
O27      0.35123  -0.69815   0.01319
O28      0.47919  -0.62495   0.24947
O29      0.69617   1.03763   0.00765
O30      0.62340   1.09821   0.23447
O31     -1.09125  -0.46720  -0.23753
O32      0.47679  -0.65175  -0.22739
O33      0.62176   1.08766  -0.23351
O34      0.34149   1.05508  -0.01326
O35      0.46657   1.10250   0.22762
O36      0.69412  -0.35011  -0.00196
O37      0.64015  -0.46667   0.25078
O38     -1.04940  -0.70842  -0.00259
O39     -1.09146  -0.62013   0.22795
O40      0.46733   1.09841  -0.24785
O41      0.61975  -0.48003  -0.23942
O42     -1.09678  -0.63002  -0.24112
O43      0.60023  -0.58872   0.01067
O44      0.58942   1.18220  -0.00893
O45     -1.18342  -0.59199  -0.00837
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1d     0.3333   0.6667   0.5000
#    2     3k     0.4540  -0.4540   0.5000
#    3     6m    -0.9143  -0.6328   0.5000
#    4    12o    -1.0391  -0.3710   0.1916
#    5     6n     0.5758  -0.5758   0.1944
#
#   Coordination Sequence :
#
# PCOD7000808 Si6B22O45       R =  0.0099  187
#   5
#   1  3  6 12  6
#    3   6  12  18  18  18  20  18  18   0
#    3   8  12  18  18  20  18  18  20   0
#    4   9  13  15  20  20  16  20  20   0
#    3   6  11  16  19  22  22  18  18   0
#    3   4   7  15  21  22  21  19  18   0
#
#_framework_density   20.59
#
