data_PCOD7000236
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB12O20       PCOD7000236 R =  0.0070
Probable space group: I -4 2 M
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_chemical_formula_sum  "Si B12 O20"
_cell_formula_units_Z    2
_cell_length_a         11.1818
_cell_length_b         11.1818
_cell_length_c         10.3177
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1290.04
_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      0.60955   0.60009   0.78726
B2      0.38904   0.39807   0.78505
B3      0.60743   0.37593   0.22397
B4      0.39148   0.60468   0.22148
B5      0.10495   0.11036   0.28263
B6      0.88665   0.88923   0.28261
B7      0.10818   0.89262   0.71884
B8      0.88878   0.10589   0.71706
Si9     -0.00227  -0.00263   0.49996
Si10      0.50700   0.48927   0.00658
B11      0.28665   0.55211   0.62045
B12     -0.28777  -0.54942   0.61754
B13      0.54310  -0.28776  -0.61604
B14     -0.55392   0.27506  -0.62082
B15     -0.29430   0.54254  -0.61594
B16      0.28866  -0.55022  -0.61595
B17     -0.54516  -0.29059   0.62263
B18      0.53806   0.29054   0.61411
B19      0.76968   1.04477   1.12579
B20      0.22064  -0.04624   1.12798
B21      1.04614   0.22494  -0.12913
B22     -0.04932   0.77666  -0.12448
B23      0.20559   1.05037  -0.11514
B24      0.78996  -0.05140  -0.11615
B25     -0.05355   0.20157   1.11163
B26      1.04620   0.79241   1.11799
O1      0.58936   0.57214   0.91519
O2      0.68468   0.52590   0.71879
O3      0.52857   0.66805   0.71960
O4      0.31695   0.48040   0.72415
O5      0.46047   0.32590   0.70987
O6      0.42008   0.41329   0.91314
O7      0.58726   0.40267   0.09579
O8      0.52905   0.29924   0.28414
O9      0.67193   0.45574   0.29724
O10      0.42776   0.57459   0.09862
O11      0.45810   0.68462   0.29236
O12      0.31499   0.52929   0.28627
O13      0.08088   0.07970   0.40914
O14      0.18390   0.04059   0.21350
O15      0.01960   0.17239   0.21383
O16      0.81075   0.96319   0.21495
O17      0.96585   0.81918   0.21480
O18      0.91329   0.91557   0.40940
O19      0.08054   0.91461   0.59089
O20      0.03476   0.81906   0.78985
O21      0.17649   0.97524   0.78407
O22      0.91521   0.08154   0.58984
O23      0.96245   0.18168   0.78530
O24      0.82052   0.02463   0.78435
O25      0.34087   0.66268   0.61661
O26      0.26323   0.49582   0.50446
O27     -0.35201  -0.65430   0.60876
O28     -0.25411  -0.49541   0.50343
O29      0.65043  -0.34777  -0.62440
O30      0.50505  -0.25690  -0.49369
O31     -0.50895   0.24784  -0.50009
O32     -0.65958   0.33834  -0.62320
O33      0.83718   1.14538   1.10341
O34      0.68565   1.01041   1.03655
O35      0.15460  -0.14953   1.11912
O36      0.29938  -0.01771   1.03096
O37      1.14910   0.15958  -0.11088
O38      1.01322   0.30835  -0.03845
O39     -0.01633   0.69580  -0.03113
O40     -0.15497   0.83850  -0.11213
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1     8i     0.6199   0.6199   0.7930
#    2     2b     0.0000   0.0000   0.5000
#    3    16j     0.2590   0.5427   0.6051
#
#   Coordination Sequence :
#
# PCOD7000236 SiB12O20        R =  0.0070  121
#   3
#   8  2 16
#    3   7   8   5   4   5   6   6   5   0
#    4   8   8   4   2   4   8   8   4   0
#    3   6   6   6   8   6   3   3   6   0
#
#_framework_density   20.15
#
