data_PCOD7002725
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB4O8         PCOD7002725 R =  0.0050
Probable space group: P 61 2 2
;
_chemical_formula_sum  "Si B4 O8"
_cell_formula_units_Z    6
_cell_length_a         15.7912
_cell_length_b         15.7912
_cell_length_c         10.9510
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2364.92
_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      0.52986   0.62317   0.13888
B2      0.38154   0.90258   0.46652
B3      0.09509   0.47240   0.80656
B4      0.47742   0.38514   0.64199
B5      0.63430   0.09914  -0.02793
B6      0.91636   0.53458   0.30509
B7      0.61527   0.51991   0.19553
B8      0.90985   0.38496   0.86478
B9      0.48518   0.08866   0.53043
B10      0.38642   0.47800   0.69963
B11      0.10175   0.62476   0.36141
B12      0.52512   0.90541   1.02722
Si13      0.41326   0.82436   0.24622
Si14     -0.82671  -0.41181  -0.41145
Si15      0.42579  -0.40226  -0.08566
Si16     -0.40681  -0.82363  -0.24605
Si17      0.83127   0.41384   0.09127
Si18     -0.40857   0.41268   0.42420
B19      0.56044   0.22382   0.34983
B20     -0.22056   0.34180   0.68770
B21     -0.32953  -0.55963   0.01512
B22     -0.57307  -0.22588   0.85419
B23      0.22848  -0.33054   0.17131
B24      0.34165   0.56997   0.52442
B25      0.23435   0.55585  -0.01408
B26      0.32673  -0.22270  -0.34606
B27     -0.57248  -0.34301  -0.68812
B28     -0.21917  -0.56144  -0.51626
B29     -0.32632   0.22489   0.16035
B30      0.55940   0.33282  -0.17910
O1      0.59448   0.59356   0.17512
O2      0.50264   0.60907   0.01834
O3      0.46708   0.62607   0.22327
O4      0.40506   0.89308   0.34851
O5      0.40996   0.99539   0.50768
O6      0.36723   0.83214   0.55045
O7      0.00234   0.40171   0.83979
O8      0.16408   0.51946   0.89600
O9      0.10505   0.51519   0.69429
O10      0.40240   0.40196   0.67142
O11      0.52304   0.41657   0.53070
O12      0.53052   0.37760   0.73668
O13      0.64069   0.15142   0.07508
O14      0.59400   0.11210  -0.13227
O15      0.65683   0.02589  -0.02241
O16      0.90203   0.48775   0.19469
O17      1.00982   0.60771   0.33181
O18      0.85529   0.48437   0.40061
O19      0.59720   0.47968   0.31038
O20      0.62697   0.47111   0.09913
O21      0.85384   0.38797   0.77076
O22      0.89501   0.40927   0.97992
O23      0.53152   0.14971   0.43356
O24      0.53167   0.10739   0.64130
O25      0.37955   0.52921   0.60218
O26      0.42599   0.52933   0.80565
O27      0.16464   0.63598   0.26804
O28      0.11193   0.58997   0.47238
O29      0.49550   0.88886   1.14694
O30      0.46068   0.84823   0.93846
O31      0.30939   0.76132   0.17846
O32      0.44216   0.75025   0.30974
O33     -0.76497  -0.30332  -0.35486
O34     -0.75084  -0.44603  -0.45492
O35      0.31752  -0.45030  -0.02751
O36      0.45439  -0.29559  -0.13723
O37     -0.45449  -0.75860  -0.20407
O38     -0.29585  -0.75072  -0.28899
O39      0.76499   0.30587   0.14751
O40      0.76088   0.45288   0.04152
O41     -0.45257   0.30138   0.37776
O42     -0.29981   0.44968   0.47597
O43      0.61098   0.22558   0.24694
O44     -0.21187   0.38310   0.57489
O45     -0.38172  -0.61431  -0.08346
O46     -0.61271  -0.21646   0.74746
O47      0.22522  -0.39394   0.08287
O48      0.38101   0.59750   0.40961
#
#_symmetry_space_group_name_H-M  P 61 2 2
#_symmetry_Int_Tables_number  178
#
#   Starting Wyckoff positions:
#
#    1    12c     0.5456   0.6431   0.1746
#    2     6b     0.4159   0.8318   0.2500
#    3    12c     0.5871   0.2260   0.3585
#
#   Coordination Sequence :
#
# PCOD7002725 SiB4O8          R =  0.0050  178
#   3
#  12  6 12
#    3   7  14  18  27  37  54  67  81 105
#    4   8  12  20  30  38  50  68  90 114
#    3   7  12  18  29  39  50  60  87 109
#
#_framework_density   12.69
#
