data_PCOD7001575
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7001575 R =  0.0071
Probable space group: C M M M
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z   12
_cell_length_a         15.6945
_cell_length_b         13.3781
_cell_length_c         17.5875
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3692.74
_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      0.81361  -0.00274  -0.00056
Si2      0.18978   0.00130  -0.00341
Si3      0.30667   0.50262   0.01088
Si4      0.69130   0.50070   0.00052
B5      0.68953  -0.00064  -0.12817
B6     -0.69095   0.00314  -0.12962
B7     -0.68832   0.00598   0.12622
B8      0.69029  -0.00174   0.12674
B9      1.18792   0.50366  -0.11999
B10     -0.18732   0.49809  -0.12952
B11     -0.19297   0.49941   0.13282
B12      1.18897   0.49881   0.13507
B13     -0.08188   0.65536  -0.12625
B14      0.08502  -0.65481  -0.12215
B15      0.08145   0.65376   0.11862
B16     -0.08704  -0.65637   0.12288
B17      0.08161  -0.65461   0.12128
B18     -0.08696   0.65294   0.12216
B19     -0.08483  -0.65804  -0.12172
B20      0.08775   0.66093  -0.12672
B21      0.41548   1.16045  -0.12237
B22      0.58497  -0.15609  -0.12518
B23      0.58394   1.15450   0.12134
B24      0.41240  -0.15216   0.12599
B25      0.58256  -0.15530   0.11671
B26      0.41618   1.16060   0.12241
B27      0.41627  -0.15118  -0.11573
B28      0.58499   1.15807  -0.12255
Si29      0.34682  -0.27677   0.00384
Si30     -0.34881   0.27941   0.00110
Si31     -0.34926  -0.28025  -0.00380
Si32      0.34983   0.28312  -0.00074
Si33      0.84893   0.21798   0.00209
Si34      0.14824   0.78125  -0.00111
Si35      0.15212   0.22185  -0.00005
Si36      0.84969   0.77678  -0.00303
O1      0.75230  -0.00163  -0.07401
O2      0.75588  -0.00334   0.07531
O3      0.86705   0.09959  -0.00044
O4      0.86794  -0.10447  -0.00161
O5      0.13547   0.10314   0.00202
O6      0.23770   0.00137  -0.08447
O7      0.25919   0.00108   0.06385
O8      0.13399  -0.09944   0.00248
O9      0.36213   0.40260   0.00016
O10      0.23277   0.50377  -0.05281
O11      0.26325   0.49820   0.09404
O12      0.36114   0.60392   0.00365
O13      0.75679   0.49946  -0.06966
O14      0.74328   0.50385   0.07948
O15      0.63709   0.39877  -0.00014
O16      0.63506   0.60091  -0.00436
O17      0.64701  -0.08797  -0.14393
O18      0.64534   0.08691  -0.13934
O19     -0.64555  -0.08417  -0.13719
O20     -0.64628   0.09070  -0.13850
O21     -0.64494  -0.07931   0.14615
O22     -0.64812   0.09538   0.14079
O23      0.64404  -0.08783   0.13784
O24      0.64628   0.08597   0.13821
O25      1.15018   0.59198  -0.14224
O26      1.14421   0.41780  -0.13881
O27     -0.14142   0.58373  -0.14374
O28     -0.14612   0.40916  -0.14409
O29     -0.14785   0.58603   0.14570
O30     -0.14950   0.41109   0.14187
O31      1.14399   0.58680   0.13880
O32      1.14348   0.41181   0.14387
O33      0.00345   0.63706  -0.13733
O34     -0.10542   0.73093  -0.07773
O35     -0.00023  -0.63484  -0.13148
O36      0.10947  -0.73267  -0.07611
O37     -0.00229   0.62984   0.13242
O38      0.10127   0.73112   0.07068
O39     -0.00282  -0.63070   0.13024
O40     -0.10749  -0.73642   0.07750
O41      0.10480  -0.72993   0.07258
O42     -0.10850   0.72688   0.07163
O43     -0.10601  -0.73177  -0.07096
O44      0.10662   0.73862  -0.07842
O45      0.49996   1.13700  -0.13255
O46      0.39303   1.24011  -0.07734
O47      0.50048  -0.13003  -0.12995
O48      0.60625  -0.23463  -0.07857
O49      0.49941   1.13083   0.13144
O50      0.60427   1.23328   0.07481
O51      0.49836  -0.13338   0.12953
O52      0.38542  -0.22989   0.08097
O53      0.60510  -0.23341   0.07025
O54      0.39855   1.23559   0.07151
O55      0.39579  -0.22845  -0.06782
O56      0.60686   1.23416  -0.07405
O57      0.24754  -0.24810  -0.00051
O58     -0.25038   0.24703   0.00222
O59     -0.25017  -0.25026  -0.00439
O60      0.25142   0.25024   0.00178
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     4g     0.8348   0.0000   0.0000
#    2     8o     0.6841   0.0000  -0.1359
#    3    16r    -0.0845   0.6213  -0.1105
#    4     8p     0.3484  -0.2839   0.0000
#
#   Coordination Sequence :
#
# PCOD7001575 SiB2O5          R =  0.0071   65
#   4
#   4  8 16  8
#    4  10  14  16  20  30  30  36  38   0
#    3   7  11  17  27  29  32  29  40   0
#    3   7  13  19  24  28  31  35  40   0
#    4  10  13  18  21  26  33  35  39   0
#
#_framework_density    9.75
#
