data_PCOD7000695
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B10O21      PCOD7000695 R =  0.0091
Probable space group: P 63/M
;
_chemical_formula_sum  "Si3 B10 O21"
_cell_formula_units_Z    2
_cell_length_a         13.8822
_cell_length_b         13.8822
_cell_length_c         12.1570
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2028.97
_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      0.33698   0.65769   0.23318
B2      0.66484   0.33028   0.72454
B3      0.13258   0.61797   0.25416
B4     -0.63992  -0.51435   0.25410
B5      0.48768  -0.13001   0.23319
B6     -0.13079  -0.61307  -0.25234
B7      0.60720   0.48049  -0.24505
B8     -0.48039   0.13036  -0.25857
B9     -0.54502  -0.01322  -0.10502
B10      0.01624  -0.53537  -0.09025
B11      0.53883   0.56330  -0.08466
B12      0.55515   0.01806   0.39262
B13     -0.02363   0.53501   0.41373
B14     -0.54048  -0.56152   0.40715
B15      0.55873   0.01856   0.08014
B16     -0.01347   0.53851   0.09898
B17     -0.54443  -0.55805   0.09390
B18     -0.55505  -0.02014   0.58214
B19      0.01846  -0.54075   0.59788
B20      0.54610   0.56195   0.59444
Si21     -0.19651   0.43343   0.25149
Si22     -0.43381  -0.62855   0.24257
Si23      0.62817   0.19642   0.24218
Si24      0.19673  -0.43204  -0.24782
Si25      0.43325   0.62851  -0.24819
Si26     -0.62718  -0.19511  -0.25446
O1      0.22332   0.60401   0.24398
O2      0.39586   0.76915   0.25651
O3      0.38841   0.59562   0.24667
O4      0.60245   0.38000   0.74379
O5      0.62333   0.22155   0.75625
O6      0.77850   0.39713   0.72092
O7      0.07029   0.58228   0.34897
O8      0.07595   0.61495   0.15989
O9     -0.62146  -0.54984   0.35370
O10     -0.62703  -0.56267   0.16044
O11      0.54579  -0.06274   0.32043
O12      0.49042  -0.07835   0.13573
O13     -0.07775  -0.57177  -0.15351
O14     -0.06607  -0.61698  -0.33612
O15      0.58011   0.50940  -0.14678
O16      0.61155   0.53818  -0.33875
O17     -0.54106   0.07075  -0.16874
O18     -0.50347   0.07727  -0.35864
O19     -0.60175  -0.11975  -0.14567
O20     -0.45928   0.01710  -0.03123
O21      0.11841  -0.48345  -0.14112
O22      0.00684  -0.51996   0.02010
O23      0.48990   0.61496  -0.13838
O24      0.50753   0.52982   0.02219
O25      0.60586   0.12533   0.35367
O26      0.47656  -0.01548   0.47461
O27     -0.12570   0.48158   0.36321
O28     -0.01104   0.51231   0.52086
O29     -0.49000  -0.61002   0.35055
O30     -0.48933  -0.49540   0.49689
O31      0.60643   0.11742   0.13701
O32     -0.11695   0.49174   0.14713
O33     -0.48420  -0.60463   0.13358
O34     -0.60728  -0.11947   0.63809
O35      0.12346  -0.48622   0.64275
O36      0.48320   0.60036   0.64490
O37     -0.24636   0.30057   0.24339
O38     -0.30093   0.45437   0.24814
O39     -0.45514  -0.75402   0.23888
O40      0.24716  -0.29873  -0.25097
O41      0.30035  -0.45398  -0.24332
O42      0.45497   0.75386  -0.25689
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.2500
#    2     6h     0.1466   0.6096   0.2500
#    3    12i    -0.5813   0.0050  -0.0752
#    4     6h    -0.1777   0.4423   0.2500
#
#   Coordination Sequence :
#
# PCOD7000695 Si3B10O21       R =  0.0091  176
#   4
#   2  6 12  6
#    3   6   9  18  24  36  42  68 102   0
#    3   5  10  18  24  30  52  66  76   0
#    3   6  11  19  24  35  55  66  77   0
#    4   7  11  20  30  42  48  70 104   0
#
#_framework_density   12.81
#
