data_PCOD7000317
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7000317 R =  0.0090
Probable space group: P 42/M C M
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_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    4
_cell_length_a         13.7548
_cell_length_b         13.7548
_cell_length_c          9.5294
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1802.90
_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      0.80549   0.64145  -0.00494
Si2      0.20512   0.36360   0.00142
Si3      0.37325   0.79066   0.50543
Si4      0.63594   0.20351   0.49924
Si5      0.20619   0.63095   0.50609
Si6      0.78622   0.37186   0.49301
Si7      0.63527   0.79659   0.00247
Si8      0.36098   0.19587   0.00523
B9      0.68634   0.82075   0.27400
B10     -0.69162  -0.83074   0.27733
B11     -0.82150   0.68222   0.77497
B12      0.82117  -0.68016   0.76833
B13     -0.68097   0.82096   0.23443
B14      0.68718  -0.82989   0.22554
B15      0.82912   0.69151  -0.27640
B16     -0.82450  -0.68478  -0.27267
B17     -0.68849  -0.82975  -0.26905
B18      0.68504   0.82836  -0.26971
B19      0.82091  -0.68344   0.22023
B20     -0.82262   0.68103   0.23353
B21      0.68458  -0.82377   0.77737
B22     -0.68179   0.82452   0.77347
B23     -0.82653  -0.68394   0.27315
B24      0.83447   0.68759   0.26806
B25      0.80431   0.43387  -0.00749
B26     -0.78765  -0.42888   0.00511
B27     -0.42194   0.78469   0.50485
B28      0.42593  -0.81144   0.50308
B29     -0.79000   0.42549   0.49994
B30      0.80382  -0.42277   0.49489
B31      0.42839   0.79087   0.00363
B32     -0.43249  -0.81618   0.00462
O1      0.70572   0.70298  -0.00037
O2      0.86460   0.66746  -0.14561
O3      0.86681   0.66407   0.13528
O4      0.77425   0.52866  -0.00679
O5      0.30108   0.29639   0.00402
O6      0.14512   0.34236  -0.14067
O7      0.14268   0.34049   0.14025
O8      0.23979   0.47552   0.00291
O9      0.30229   0.69763   0.50856
O10      0.35057   0.85116   0.36472
O11      0.35177   0.85439   0.64383
O12      0.48370   0.75232   0.50590
O13      0.68717   0.30901   0.49521
O14      0.66764   0.14295   0.36213
O15      0.66454   0.14771   0.64195
O16      0.52004   0.22086   0.49697
O17      0.14445   0.65288   0.64601
O18      0.14595   0.65306   0.36476
O19      0.24219   0.51959   0.50632
O20      0.84599   0.34354   0.63259
O21      0.84697   0.34512   0.35365
O22      0.76239   0.48658   0.49387
O23      0.65837   0.85570   0.14468
O24      0.65658   0.85839  -0.13803
O25      0.52374   0.76141   0.00309
O26      0.33257   0.13641   0.14522
O27      0.33506   0.13757  -0.13657
O28      0.47523   0.22130   0.00833
O29      0.76630   0.76068   0.27815
O30      0.61833   0.81263   0.37890
O31     -0.76408  -0.76180   0.28608
O32     -0.62263  -0.83390   0.38151
O33     -0.75846   0.76015   0.77659
O34     -0.81369   0.61518   0.88118
O35      0.75484  -0.75318   0.79236
O36      0.83209  -0.60951   0.86924
O37     -0.75835   0.75774   0.22720
O38     -0.61351   0.81842   0.12815
O39      0.75802  -0.76069   0.20562
O40      0.61502  -0.83832   0.12698
O41      0.76451   0.76798  -0.28099
O42      0.82470   0.62188  -0.37976
O43     -0.76177  -0.76252  -0.28150
O44     -0.82307  -0.61657  -0.37825
O45     -0.61711  -0.83191  -0.37012
O46      0.61650   0.82349  -0.37444
O47      0.82105  -0.61373   0.11651
O48     -0.81777   0.61255   0.12883
O49      0.61335  -0.82989   0.87843
O50     -0.61459   0.81832   0.87997
O51     -0.81998  -0.61221   0.37353
O52      0.83585   0.61821   0.37194
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     8n     0.8146   0.6634   0.0000
#    2    16p     0.6345   0.7946   0.2449
#    3     8n     0.7628   0.4220   0.0000
#
#   Coordination Sequence :
#
# PCOD7000317 Si2B6O13        R =  0.0090  132
#   3
#   8 16  8
#    4   7  10  13  16  19  18  16  16   0
#    3   6  10  14  17  18  18  17  16   0
#    3   7  10  13  17  19  18  16  16   0
#
#_framework_density   17.75
#
