data_PCOD7000753
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7000753 R =  0.0096
Probable space group: P 21 21 2
;
_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    2
_cell_length_a          9.7527
_cell_length_b         11.4302
_cell_length_c         14.9228
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1663.53
_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      0.52938   0.69722   0.06984
B2      0.46883   0.32087   0.06376
B3      0.96785   0.19109   0.92663
B4      0.03302   0.82059   0.92074
B5      0.25736   0.71554   0.10141
B6     -0.26898  -0.71324   0.10793
B7      0.23376   1.22137  -0.11562
B8      0.76672  -0.21181  -0.11638
B9      0.17535   0.92756   0.04784
B10     -0.17372  -0.91815   0.05668
B11      0.32474   1.43013  -0.06324
B12      0.68185  -0.41548  -0.05099
Si13      0.62916  -0.08393   0.00817
Si14     -0.61934   0.09790   0.00692
Si15     -0.11790   0.40899  -0.01286
Si16      1.12150   0.59441  -0.02467
O1      0.39233   0.68336   0.08891
O2      0.59626   0.61583   0.01822
O3      0.57895   0.80981   0.07109
O4      0.41570   0.20953   0.06868
O5      0.41044   0.40089   0.00649
O6      0.60345   0.33233   0.08999
O7      0.91089   0.30110   0.92000
O8      0.91669   0.11630   0.99075
O9      1.10276   0.18256   0.90111
O10      0.09210   0.90296   0.97565
O11      0.08714   0.70966   0.91711
O12     -0.10172   0.82949   0.89479
O13      0.22555   0.83262   0.09461
O14      0.15768   0.63679   0.07588
O15     -0.24888  -0.83188   0.09856
O16     -0.15802  -0.64488   0.08378
O17      0.26143   1.33911  -0.10714
O18      0.33705   1.14514  -0.09102
O19      0.74171  -0.32865  -0.10123
O20      0.66489  -0.13553  -0.08983
O21      0.25217   1.02812   0.04832
O22     -0.23436  -1.02644   0.04989
O23      0.26041   1.53723  -0.06393
O24      0.74958  -0.52069  -0.04838
O25      0.51138   0.01340  -0.00091
O26      0.01352   0.49289  -0.00550
#
#_symmetry_space_group_name_H-M  P 21 21 2
#_symmetry_Int_Tables_number   18
#
#   Starting Wyckoff positions:
#
#    1     4a     0.5316   0.6713   0.0597
#    2     4a     0.2797   0.7370   0.1165
#    3     4a     0.1560   0.9400   0.0543
#    4     4a     0.6171  -0.0712   0.0307
#
#   Coordination Sequence :
#
# PCOD7000753 Si2B6O13        R =  0.0096   18
#   4
#   4  4  4  4
#    3   6  11  15  16  22  26  25  34   0
#    3   6  11  13  17  23  24  27  33   0
#    3   6  10  13  18  22  24  29  32   0
#    4   8   9  14  20  19  24  31  30   0
#
#_framework_density    9.62
#
