data_PCOD7000271
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7000271 R =  0.0091
Probable space group: P 4/N B M
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_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    4
_cell_length_a         16.5303
_cell_length_b         16.5303
_cell_length_c         13.9041
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3799.27
_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      0.55402   0.24985   0.49886
Si2      0.94011   0.25770   0.49653
Si3      0.25827   0.54897   0.49763
Si4      0.24825   0.94395   0.50014
Si5      0.44875   0.75036   0.50193
Si6      0.06483   0.74527   0.50217
Si7      0.75044   0.44393   0.49420
Si8      0.75210   0.05277   0.49612
B9      0.59987  -0.00974   0.55979
B10     -0.09402   0.50894   0.55906
B11      0.51211   0.59981   0.55736
B12     -0.00808  -0.10566   0.56383
B13     -0.10138  -0.02124  -0.55725
B14      0.59908   0.50943  -0.56431
B15     -0.00228   0.60105  -0.55966
B16      0.51138  -0.09943  -0.56615
B17     -0.59753   0.00795  -0.56305
B18      1.10810   0.48975  -0.56114
B19      0.49427  -0.60420  -0.55874
B20      0.00205   1.10062  -0.55086
B21      1.09660   0.01386   0.56567
B22     -0.58936   0.48493   0.56781
B23      0.01683  -0.59933   0.56255
B24      0.49185   1.09848   0.55881
B25      0.31426  -0.30656   0.39942
B26      0.19957   0.81286   0.39378
B27      0.80297   0.31300   0.38972
B28     -0.30799   0.18930   0.39757
B29      0.19595  -0.32524  -0.39643
B30      0.30439   0.80066  -0.40599
B31     -0.30894   0.30723  -0.40404
B32      0.80814   0.19081  -0.40398
O1      0.61351   0.20852   0.42112
O2      0.50231   0.18105   0.55303
O3      0.49719   0.31242   0.44131
O4      0.61006   0.29595   0.57642
O5      0.88182   0.29972   0.41815
O6      0.88369   0.22382   0.58221
O7      1.00511   0.32065   0.53880
O8      0.98533   0.18203   0.44666
O9      0.33310   0.49500   0.53384
O10      0.28824   0.61691   0.42232
O11      0.21829   0.59583   0.58757
O12      0.19102   0.49434   0.44464
O13      0.21791   0.89341   0.40776
O14      0.27489   0.87757   0.57930
O15      0.17604   0.99892   0.54185
O16      0.32467   0.99860   0.47019
O17      0.50183   0.68235   0.55531
O18      0.39440   0.71032   0.41800
O19      0.38574   0.78873   0.57795
O20      0.50508   0.81970   0.45600
O21      0.12519   0.78706   0.42589
O22      0.01365   0.81424   0.55670
O23      0.00582   0.68387   0.44574
O24      0.11783   0.69565   0.57958
O25      0.77371   0.39028   0.40128
O26      0.82746   0.49471   0.53074
O27      0.67821   0.50470   0.46577
O28      0.72228   0.38289   0.57830
O29      0.68173   0.00352   0.55048
O30      0.71528   0.11034   0.41332
O31      0.79728   0.11066   0.57255
O32      0.81640  -0.00911   0.44958
O33      0.55358   0.05242   0.59665
O34      0.56507  -0.05538   0.48812
O35     -0.04983   0.44412   0.59252
O36     -0.05263   0.56694   0.50787
O37      0.45118   0.55358   0.59712
O38      0.55141   0.56688   0.47945
O39      0.04976  -0.05096   0.59320
O40     -0.06714  -0.07801   0.50238
O41     -0.05551   0.04571  -0.58017
O42      0.56089   0.43842  -0.59018
O43      0.06432   0.55708  -0.58809
O44      0.44255  -0.05977  -0.59614
O45     -0.55090   0.06426  -0.51565
O46      1.07271   0.44154  -0.49217
O47      0.45639  -0.57228  -0.47906
O48      0.05793   1.07468  -0.48417
O49      0.26079  -0.24344   0.39111
O50      0.74924   0.24942   0.39302
O51      0.25331  -0.26473  -0.40014
O52     -0.25784   0.24155  -0.40313
#
#_symmetry_space_group_name_H-M  P 4/N B M
#_symmetry_Int_Tables_number  125
#
#   Starting Wyckoff positions:
#
#    1     8l     0.5598   0.2500   0.5000
#    2    16n     0.5884  -0.0247   0.5658
#    3     8m     0.3088  -0.3088   0.3960
#
#   Coordination Sequence :
#
# PCOD7000271 Si2B6O13        R =  0.0091  125
#   3
#   8 16  8
#    4   8   7  12  16  19  24  24  28   0
#    3   6  10  12  14  19  24  27  28   0
#    3   8   8   8  15  24  23  22  24   0
#
#_framework_density    8.42
#
