data_PCOD7003365
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B10O21      PCOD7003365 R =  0.0053
Probable space group: P -6 C 2
;
_chemical_formula_sum  "Si3 B10 O21"
_cell_formula_units_Z    2
_cell_length_a         11.8889
_cell_length_b         11.8889
_cell_length_c          9.4129
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1152.22
_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      0.34195   0.66863   0.25919
B2      0.33041   0.67151   0.75585
Si3      0.27106   0.39029   0.25373
Si4     -0.38362  -0.11435   0.25422
Si5      0.13196  -0.26351   0.25157
Si6     -0.39502  -0.27172  -0.24059
Si7      0.12212   0.39341  -0.24885
Si8      0.26827  -0.11497  -0.24506
B9     -0.27974  -0.28309   0.25697
B10      0.29566   0.01576   0.25814
B11     -0.00821   0.27949   0.25955
B12      0.30300   0.29682  -0.25261
B13     -0.00310  -0.29399  -0.24839
B14     -0.28357   0.00651  -0.24635
B15     -0.36292   0.04392   0.50377
B16     -0.03096  -0.40798   0.49601
B17      0.41572   0.36082   0.49172
B18     -0.36147   0.04945   0.00667
B19     -0.03595  -0.39807   0.01250
B20      0.40418   0.36255   0.00976
B21     -0.01827   0.38001   1.00999
B22      0.40436   0.03753   1.00420
B23     -0.36784  -0.40365   1.00724
B24     -0.04865   0.35689  -0.49234
B25      0.40908   0.04667  -0.49130
B26     -0.36729  -0.40638  -0.49259
O1      0.31163   0.54107   0.26361
O2      0.24559   0.70044   0.26044
O3      0.46908   0.76671   0.25655
O4      0.22844   0.54609   0.74790
O5      0.30613   0.77282   0.76274
O6      0.45554   0.69395   0.76201
O7      0.11601   0.29983   0.26786
O8      0.33819   0.35382   0.38011
O9      0.31447   0.36108   0.10232
O10     -0.28558  -0.17083   0.24719
O11     -0.35256  -0.02816   0.39641
O12     -0.35935  -0.02471   0.11691
O13      0.19212  -0.10893   0.26491
O14      0.02972  -0.33424   0.37852
O15      0.05940  -0.31041   0.10082
O16     -0.30134  -0.11666  -0.25337
O17     -0.36965  -0.33954  -0.37492
O18     -0.35841  -0.31813  -0.09611
O19      0.19419   0.30914  -0.25351
O20      0.02678   0.35454  -0.38370
O21      0.03883   0.35731  -0.10439
O22      0.11245  -0.17833  -0.24300
O23      0.32401  -0.03198  -0.38866
O24      0.32418  -0.02057  -0.10949
O25     -0.29996  -0.34045   0.38828
O26     -0.30879  -0.35816   0.13651
O27      0.36257   0.06621   0.38293
O28      0.35768   0.05705   0.12955
O29     -0.06298   0.28890   0.38444
O30     -0.04439   0.30817   0.13211
O31      0.37140   0.32168  -0.12789
O32      0.36084   0.30319  -0.38075
O33     -0.04167  -0.36802  -0.12705
O34     -0.03972  -0.35267  -0.37943
O35     -0.30208   0.05153  -0.11927
O36     -0.29765   0.05833  -0.37112
O37     -0.46845   0.06183   0.50663
O38     -0.06445  -0.53628   0.49799
O39      0.53993   0.46480   0.49469
O40     -0.45451   0.08590   0.00614
O41     -0.12553  -0.51811   0.06337
O42      0.53162   0.41710   0.05119
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2d     0.3333   0.6667   0.2500
#    2     6k     0.2822   0.4131   0.2500
#    3     6k    -0.2489  -0.3100   0.2500
#    4    12l    -0.3362   0.0538   0.4883
#
#   Coordination Sequence :
#
# PCOD7003365 Si3B10O21       R =  0.0053  188
#   4
#   2  6  6 12
#    3   9  12  12  14  14  12  12  14   0
#    4   8  12  14  14  12  12  14  14   0
#    3   7  12  14  14  14  14  12  12   0
#    3   7  11  15  15  13  13  13  13   0
#
#_framework_density   22.57
#
