data_PCOD7002728
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB4O8         PCOD7002728 R =  0.0054
Probable space group: P 65 2 2
;
_chemical_formula_sum  "Si B4 O8"
_cell_formula_units_Z    6
_cell_length_a         13.1679
_cell_length_b         13.1679
_cell_length_c         16.2002
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2432.68
_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      0.50534   0.58100   0.43279
B2      0.41701   0.92731   0.09968
B3      0.07294   0.48887   0.76896
B4      0.49407   0.41892   0.93352
B5      0.58229   0.07510   0.60084
B6      0.93079   0.51656   0.26813
B7      0.58051   0.50845   0.22687
B8      0.92621   0.42310   0.56117
B9      0.48830   0.07511   0.89522
B10      0.42104   0.49352   0.72801
B11      0.08149   0.58556   0.06496
B12      0.51464   0.92935   0.39640
B13      0.63252   0.49115   0.38538
B14     -0.48576   0.14720   0.05336
B15     -0.14591  -0.62727   0.71906
B16     -0.62563  -0.48256   0.88689
B17      0.48175  -0.14471   0.55414
B18      0.15135   0.63134   0.22324
B19      0.49017   0.63489  -0.72554
B20      0.14408  -0.48111  -0.38961
B21     -0.63344  -0.14503  -0.05763
B22     -0.48448  -0.62980  -0.22501
B23     -0.13795   0.49560   0.10981
B24      0.63239   0.14922  -0.55617
Si25     -0.39090  -0.78517  -0.25150
Si26      0.78705   0.39643   0.41303
Si27     -0.38639   0.39608   0.07910
Si28      0.39740   0.79014   0.24830
Si29     -0.78396  -0.39270  -0.08459
Si30      0.39147  -0.39256  -0.41916
O1      0.57387   0.52942   0.43494
O2      0.49004   0.62200   0.35859
O3      0.43694   0.57250   0.49924
O4      0.42815   0.87039   0.16702
O5      0.46944   1.04761   0.10097
O6      0.37737   0.86768   0.02659
O7     -0.04763   0.42641   0.76818
O8      0.13057   0.51312   0.69459
O9      0.13059   0.55437   0.83693
O10      0.43064   0.47600   0.93623
O11      0.56680   0.42909   0.99744
O12      0.50707   0.37681   0.85903
O13      0.52947  -0.04511   0.60182
O14      0.62511   0.13520   0.52814
O15      0.57110   0.13206   0.66807
O16      0.86984   0.44421   0.33279
O17      1.05123   0.58078   0.27035
O18      0.87421   0.50254   0.19420
O19      0.61777   0.48940   0.30132
O20      0.58034   0.44741   0.15835
O21      0.52820   0.57622   0.22476
O22      0.86847   0.43363   0.49417
O23      0.86754   0.38227   0.63482
O24      1.04662   0.47745   0.56096
O25      0.50766   0.13349   0.96904
O26      0.42070  -0.04509   0.89508
O27      0.55830   0.13300   0.82901
O28      0.38419   0.51288   0.80269
O29      0.42696   0.55962   0.66094
O30      0.47380   0.42597   0.72555
O31      0.13959   0.62358   0.13880
O32     -0.03851   0.53499   0.06271
O33      0.13841   0.57247  -0.00156
O34      0.44837   0.87365   0.32809
O35      0.48940   0.86988   0.46997
O36      0.58206   1.04956   0.39625
O37      0.70387   0.45340   0.41806
O38     -0.44679   0.25584   0.08718
O39     -0.25034  -0.70921   0.75352
O40     -0.69775  -0.44615   0.91984
O41      0.45178  -0.25200   0.58701
O42      0.25755   0.70887   0.25740
O43      0.45604   0.70869  -0.75897
O44      0.25128  -0.44984  -0.42350
O45     -0.70766  -0.25208  -0.09237
O46     -0.44434  -0.69905  -0.25800
O47     -0.24622   0.45247   0.07420
O48      0.70811   0.25582  -0.59063
#
#_symmetry_space_group_name_H-M  P 65 2 2
#_symmetry_Int_Tables_number  179
#
#   Starting Wyckoff positions:
#
#    1    12c     0.5309   0.6238   0.4179
#    2    12c     0.6835   0.5490   0.4034
#    3     6b    -0.3902  -0.7804  -0.2500
#
#   Coordination Sequence :
#
# PCOD7002728 SiB4O8          R =  0.0054  179
#   3
#  12 12  6
#    3   6  12  19  25  40  55  68 105 120
#    3   6  12  19  26  38  56  74  96 121
#    4   8  10  20  32  40  54  86 100 116
#
#_framework_density   12.33
#
