data_PCOD7000843
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B16O30      PCOD7000843 R =  0.0072
Probable space group: P -6 2 C
;
_chemical_formula_sum  "Si3 B16 O30"
_cell_formula_units_Z    2
_cell_length_a         14.7535
_cell_length_b         14.7535
_cell_length_c         13.1217
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2473.48
_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     -0.00173  -0.00372   0.27116
B2     -0.00586  -0.00449   0.76027
Si3      0.11263  -0.10458   0.25533
Si4      0.10128   0.21209   0.25492
Si5     -0.21594  -0.11301   0.24657
Si6     -0.10848   0.11503  -0.24630
Si7      0.21842   0.10614  -0.24327
Si8     -0.11867  -0.22942  -0.25271
B9      0.32455   0.07053   0.25396
B10     -0.06356   0.26207   0.25488
B11     -0.26716  -0.32983   0.25037
B12      0.08089   0.32526  -0.25217
B13      0.24246  -0.08209  -0.25405
B14     -0.33109  -0.25328  -0.26038
B15     -0.28284  -0.09866   0.04423
B16      0.10205  -0.17828   0.04632
B17      0.16910   0.26458   0.04778
B18     -0.28331  -0.08591   0.44854
B19      0.09621  -0.19601   0.45134
B20      0.19056   0.28517   0.45296
B21     -0.08659  -0.28826  -0.05023
B22     -0.19958   0.09369  -0.04551
B23      0.28912   0.19839  -0.04528
B24     -0.09182  -0.28143   0.54256
B25     -0.19056   0.09784   0.54887
B26      0.27511   0.18550   0.54863
B27     -0.37228  -0.27001   0.54417
B28      0.27734  -0.09056   0.55151
B29      0.09481   0.37118   0.55372
B30     -0.36851  -0.27926  -0.06929
B31      0.27948  -0.09651  -0.06549
B32      0.09867   0.37445  -0.06087
B33     -0.27776  -0.36336  -0.55464
B34     -0.08843   0.28068  -0.54966
B35      0.36612   0.09520  -0.55145
B36     -0.26415  -0.35589   1.05443
B37     -0.08965   0.26944   1.05778
B38      0.35777   0.09042   1.05669
O1      0.01279  -0.08864   0.26785
O2      0.08362   0.09534   0.26271
O3     -0.09684  -0.01778   0.24015
O4     -0.08426   0.01998   0.75771
O5      0.09690   0.07396   0.76548
O6     -0.03059  -0.10699   0.75029
O7      0.21769   0.00748   0.25694
O8      0.10136  -0.16455   0.14960
O9      0.11244  -0.17549   0.34888
O10     -0.00932   0.20886   0.25643
O11      0.16469   0.26555   0.15201
O12      0.17194   0.27912   0.35000
O13     -0.21726  -0.22247   0.25180
O14     -0.27798  -0.10810   0.14778
O15     -0.26927  -0.09787   0.34716
O16      0.00109   0.22364  -0.24592
O17     -0.17536   0.10974  -0.14729
O18     -0.17367   0.10527  -0.34794
O19      0.22476   0.00022  -0.24230
O20      0.28321   0.17809  -0.14789
O21      0.26649   0.16854  -0.34820
O22     -0.23304  -0.24153  -0.25554
O23     -0.10532  -0.28422  -0.15204
O24     -0.09991  -0.28064  -0.35335
O25      0.37848   0.09837   0.34437
O26      0.37179   0.08878   0.16011
O27     -0.08758   0.29085   0.34598
O28     -0.08644   0.28701   0.16113
O29     -0.29195  -0.38169   0.34189
O30     -0.28459  -0.37738   0.15674
O31      0.11513   0.38375  -0.16439
O32      0.09453   0.37827  -0.34200
O33      0.26288  -0.12142  -0.16730
O34      0.28673  -0.08840  -0.34407
O35     -0.38725  -0.27474  -0.17151
O36     -0.38347  -0.28074  -0.35172
O37     -0.23185  -0.00267  -0.00267
O38     -0.32470  -0.18782  -0.01435
O39      0.01124  -0.22601  -0.00941
O40      0.19648  -0.14742  -0.00017
O41      0.21461   0.21518  -0.00087
O42      0.14531   0.32972  -0.00603
O43     -0.21873   0.00594   0.49836
O44     -0.34767  -0.17443   0.50364
O45      0.00254  -0.21966   0.49553
O46      0.18283  -0.16509   0.51189
O47      0.21116   0.21429   0.49993
O48      0.16544   0.34743   0.51023
O49     -0.17014  -0.33835   0.01535
O50     -0.17040   0.17760   0.01855
O51      0.34685   0.17054   0.01605
O52     -0.18108  -0.33523   0.48536
O53     -0.16128   0.18735   0.49346
O54      0.34078   0.16435   0.49228
O55     -0.33763  -0.32883   0.49388
O56      0.33319   0.00135   0.49788
O57      0.00303   0.34239   0.50279
O58     -0.35872  -0.36157  -0.03421
O59      0.36842  -0.00780  -0.03485
O60      0.01030   0.37145  -0.02354
#
#_symmetry_space_group_name_H-M  P -6 2 C
#_symmetry_Int_Tables_number  190
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     6h     0.1634  -0.0842   0.2500
#    3     6h     0.2966   0.1276   0.2500
#    4    12i    -0.2643  -0.0996   0.0545
#    5    12i    -0.3655  -0.2666   0.5734
#
#   Coordination Sequence :
#
# PCOD7000843 Si3B16O30       R =  0.0072  190
#   5
#   2  6  6 12 12
#    3   9  18  12  14  12  12  14  12   0
#    4   8  14  18  14  14  14  14  14   0
#    3   7  10  16  20  14  16  14  14   0
#    3   7  13  15  19  15  14  14  14   0
#    3   6  10  14  19  18  14  15  15   0
#
#_framework_density   15.36
#
