data_PCOD7000321
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000321 R =  0.0063
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    8
_cell_length_a         15.0438
_cell_length_b         15.0438
_cell_length_c          8.4653
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1915.83
_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      0.18206   0.50236   0.25321
Si2      0.80802   0.50327   0.25348
Si3      0.49136   0.19100   0.75400
Si4      0.50013   0.81188   0.74771
Si5      0.80870   0.50260   0.75417
Si6      0.18408   0.50378   0.75172
Si7      0.49960   0.81472   0.24822
Si8      0.49601   0.19071   0.25401
B9     -0.08057   0.45164   0.00264
B10      0.07111  -0.44643   0.00309
B11     -0.45320  -0.07445   0.49971
B12      0.44434   0.07692   0.50390
B13      0.07241   0.44849   0.50340
B14     -0.07915  -0.44967   0.50355
B15      0.44957  -0.07477  -0.00424
B16     -0.45349   0.08035   0.00090
B17      0.28433   0.42080   0.00154
B18     -0.29000  -0.41133   0.00458
B19     -0.41719   0.28783   0.50524
B20      0.41285  -0.28554   0.49703
B21     -0.28787   0.41309   0.50378
B22      0.28131  -0.40969   0.50162
B23      0.40281   0.28567   0.00626
B24     -0.41837  -0.28795   0.00063
O1      0.12034   0.44155   0.36529
O2      0.24331   0.44130   0.14170
O3      0.11738   0.56129   0.14281
O4      0.24232   0.56604   0.36179
O5      0.87083   0.44434   0.13995
O6      0.74689   0.44049   0.36232
O7      0.87292   0.56010   0.36634
O8      0.74805   0.56844   0.14726
O9      0.43616   0.12387   0.64255
O10      0.55030   0.25596   0.64545
O11      0.42519   0.24686   0.86528
O12      0.55392   0.13018   0.86476
O13      0.43708   0.75086   0.63939
O14      0.55843   0.87552   0.63440
O15      0.44161   0.87663   0.85858
O16      0.56301   0.75249   0.85896
O17      0.74631   0.44115   0.64546
O18      0.87355   0.55987   0.64175
O19      0.87136   0.44208   0.86509
O20      0.75035   0.56715   0.86450
O21      0.12124   0.44385   0.64062
O22      0.24341   0.56866   0.64377
O23      0.24648   0.44138   0.85869
O24      0.12004   0.56065   0.86608
O25      0.44100   0.87746   0.13401
O26      0.43645   0.75398   0.35729
O27      0.55727   0.87940   0.36057
O28      0.56379   0.75402   0.14117
O29      0.43843   0.12633   0.36716
O30      0.43194   0.25129   0.14700
O31      0.55404   0.12706   0.14021
O32      0.55950   0.25084   0.36313
O33     -0.00537   0.50358   0.00150
O34     -0.50649  -0.00023   0.50340
O35     -0.00459   0.49762   0.50319
O36      0.49773   0.00295  -0.00294
O37      0.35528   0.36348   0.00468
O38     -0.36805  -0.36410   0.00104
O39     -0.36271   0.36102   0.50579
O40      0.35534  -0.35629   0.49793
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     8m     0.1743   0.5000   0.2500
#    2     8n    -0.0614   0.4141   0.0000
#    3     8n     0.2427   0.3696   0.0000
#
#   Coordination Sequence :
#
# PCOD7000321 SiB2O5          R =  0.0063  132
#   3
#   8  8  8
#    4   6  11  20  26  37  52  60  80 108
#    3   7  10  15  27  40  51  63  72  91
#    3   7  12  19  29  35  44  64  82 102
#
#_framework_density   12.53
#
