data_PCOD7000959
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB4O8         PCOD7000959 R =  0.0094
Probable space group: C 2 2 21
;
_chemical_formula_sum  "Si B4 O8"
_cell_formula_units_Z    4
_cell_length_a         11.3391
_cell_length_b         14.8784
_cell_length_c          4.5283
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           763.96
_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     -0.00249   0.43713   0.25235
Si2      0.00316   0.56775   0.75351
Si3      0.50335   0.92260   0.24558
Si4      0.49890   0.05219   0.74836
B5     -0.22518   0.36271  -0.58767
B6      0.23016  -0.36414  -0.11416
B7      0.22033   0.36781   1.12100
B8     -0.22065  -0.36984   0.61454
B9      0.28136   0.85840  -0.57873
B10      0.72116   0.12431  -0.10447
B11      0.73190   0.86375   1.11432
B12      0.27423   0.12829   0.62208
B13      0.17834  -0.09103  -0.06538
B14     -0.17131   0.08341   0.40996
B15     -0.16751  -0.08234   0.60170
B16      0.17035   0.07912   0.10494
B17      0.67019   0.41076  -0.07189
B18      0.32836   0.58524   0.40161
B19      0.32059   0.41893   0.60974
B20      0.67723   0.57772   0.10560
O1      0.05362   0.49964   0.50700
O2     -0.10532   0.37580   0.39028
O3     -0.05399   0.50526   0.00750
O4      0.09943   0.37493   0.11238
O5     -0.09932   0.62998   0.61621
O6      0.10927   0.62709   0.88526
O7      0.55250   0.99740   0.47192
O8      0.40230   0.86328   0.40196
O9      0.61072   0.86142   0.12855
O10      0.44703   0.97767  -0.02779
O11      0.39461   0.11741   0.63846
O12      0.60163   0.10958   0.90439
O13     -0.28348   0.39906  -0.34966
O14     -0.28639   0.35642  -0.85034
O15      0.29239  -0.40222   0.11471
O16      0.28474  -0.35726  -0.38548
O17      0.28331   0.40734   0.89567
O18      0.27254   0.36391   1.39593
O19     -0.27767  -0.41220   0.38533
O20     -0.27653  -0.36899   0.88479
O21      0.22641   0.89808  -0.34191
O22      0.22059   0.85510  -0.84210
O23      0.78901   0.09260   0.12457
O24      0.77390   0.13477  -0.37640
O25      0.78444   0.90635   0.87811
O26      0.79181   0.86263   1.37911
O27      0.21609   0.09236   0.38304
O28      0.21251   0.13395   0.88305
O29      0.14071  -0.00676   0.01968
O30     -0.13124   0.00150   0.50941
O31      0.63545   0.49531   0.01602
O32      0.35749   0.50113   0.50616
#
#_symmetry_space_group_name_H-M  C 2 2 21
#_symmetry_Int_Tables_number   20
#
#   Starting Wyckoff positions:
#
#    1     4b     0.0000   0.4352   0.2500
#    2     8l    -0.2075   0.3610  -0.5808
#    3     8l     0.1385  -0.0944  -0.1157
#
#   Coordination Sequence :
#
# PCOD7000959 SiB4O8          R =  0.0094   20
#   3
#   4  8  8
#    4  10  12  10  10  10   0   0   0   0
#    3   7  11  11  10  10   0   0   0   0
#    3   6   9  12  12  10   0   0   0   0
#
#_framework_density   26.18
#
