data_PCOD7000683
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B8O18       PCOD7000683 R =  0.0099
Probable space group: P 6/M
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_chemical_formula_sum  "Si3 B8 O18"
_cell_formula_units_Z    2
_cell_length_a         14.5616
_cell_length_b         14.5616
_cell_length_c         12.3883
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2274.88
_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      0.33357   0.66984   0.37276
B2      0.66318   0.33026   0.38902
B3      0.65494   0.32831   0.65343
B4      0.32237   0.65754   0.63738
Si5      0.44269   0.61094   0.51028
Si6     -0.61301  -0.16829   0.50842
Si7      0.15920  -0.44793   0.49857
Si8     -0.44806  -0.60666   0.51315
Si9      0.59974   0.15984   0.52393
Si10     -0.17044   0.43726   0.51767
B11     -0.35503  -0.38256   0.48856
B12      0.37986   0.02685   0.48553
B13     -0.03842   0.34723   0.48079
B14      0.34593   0.38436   0.51348
B15     -0.38855  -0.03666   0.51762
B16      0.02534  -0.35638   0.50638
B17      0.16876   0.19590   0.51303
B18     -0.19696  -0.02518   0.49562
B19      0.01974  -0.17233   0.50862
B20     -0.17347  -0.19642   0.46924
B21      0.19354   0.02428   0.47934
B22     -0.02672   0.16875   0.47526
O1      0.42072   0.66292   0.40539
O2      0.23587   0.58210   0.39477
O3      0.34098   0.76601   0.39759
O4      0.65970   0.23824   0.42388
O5      0.75825   0.42093   0.41198
O6      0.57394   0.33737   0.41139
O7      0.63727   0.22722   0.63442
O8      0.75509   0.40776   0.62336
O9      0.57458   0.34678   0.62198
O10      0.41428   0.65518   0.61704
O11      0.22894   0.56910   0.60540
O12      0.32984   0.75320   0.60926
O13      0.36120   0.48489   0.50656
O14      0.56271   0.63469   0.51243
O15     -0.48726  -0.12580   0.51347
O16     -0.63460  -0.07056   0.51312
O17      0.11341  -0.36742   0.50211
O18      0.06266  -0.56775   0.48948
O19     -0.36654  -0.48067   0.50673
O20     -0.56785  -0.62987   0.51044
O21      0.47451   0.11604   0.50973
O22      0.62114   0.06169   0.52709
O23     -0.12409   0.35736   0.50946
O24     -0.07317   0.55704   0.52433
O25     -0.25954  -0.29673   0.45963
O26      0.29142   0.03425   0.46332
O27     -0.04746   0.25012   0.46190
O28      0.24882   0.29726   0.53417
O29     -0.29758  -0.04231   0.51126
O30      0.03541  -0.25755   0.50691
O31      0.18896   0.11380   0.50430
O32      0.07438   0.18432   0.47682
O33     -0.18463  -0.10839   0.46242
O34     -0.10876   0.07274   0.50892
O35     -0.08055  -0.18619   0.50882
O36      0.10420  -0.07358   0.48777
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.3318
#    2     6k     0.4629   0.6054   0.5000
#    3     6k    -0.3173  -0.4124   0.5000
#    4     6k     0.1962   0.1949   0.5000
#
#   Coordination Sequence :
#
# PCOD7000683 Si3B8O18        R =  0.0099  175
#   4
#   4  6  6  6
#    3   7   9  12  18  18  30  24  27   0
#    4   5  10  12  16  22  26  26  28   0
#    3   7   9  13  17  21  22  27  31   0
#    3   6  12  14  18  17  22  25  32   0
#
#_framework_density    9.67
#
