data_PCOD7000823
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B16O30      PCOD7000823 R =  0.0064
Probable space group: P -6 C 2
;
_chemical_formula_sum  "Si3 B16 O30"
_cell_formula_units_Z    2
_cell_length_a         14.8511
_cell_length_b         14.8511
_cell_length_c         14.3725
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2745.26
_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      0.33772   0.65924   0.24993
B2      0.33759   0.66592   0.74542
Si3      0.54903   0.70860   0.25157
Si4     -0.70597  -0.17265   0.25530
Si5      0.17327  -0.55323   0.25779
Si6     -0.71717  -0.54888  -0.24492
Si7      0.17408   0.71604  -0.24939
Si8      0.55087  -0.17199  -0.24547
B9     -0.51295   0.02065   0.24997
B10     -0.01032  -0.54104   0.25007
B11      0.54649   0.52000   0.25132
B12     -0.01767   0.52564  -0.25058
B13      0.54686   0.01530  -0.24706
B14     -0.52511  -0.54345  -0.25131
B15      0.45576  -0.00917  -0.08226
B16      0.01175   0.46549  -0.08405
B17     -0.46200  -0.46234  -0.08166
B18      0.46566  -0.00527   0.58292
B19      0.00265   0.46354   0.58310
B20     -0.45484  -0.45496   0.58312
B21      0.00720  -0.45253   0.41653
B22     -0.45565  -0.00650   0.41524
B23      0.45880   0.46373   0.41913
B24      0.01060  -0.45536   0.08287
B25     -0.45657  -0.00599   0.08245
B26      0.45928   0.45528   0.08398
B27      0.25855   0.41828   0.08826
B28     -0.43643  -0.17968   0.08540
B29      0.16484  -0.25150   0.08814
B30      0.25826   0.42541   0.42866
B31     -0.42225  -0.16947   0.41688
B32      0.17274  -0.25421   0.42314
B33     -0.42237  -0.25620   0.58254
B34      0.16487   0.42542   0.58922
B35      0.26441  -0.16675   0.58520
B36     -0.43001  -0.26375  -0.07966
B37      0.17049   0.42302  -0.07496
B38      0.25097  -0.16273  -0.07803
O1      0.42397   0.64798   0.25280
O2      0.24168   0.57191   0.25785
O3      0.34712   0.75569   0.25636
O4      0.24228   0.65947   0.74803
O5      0.42588   0.76075   0.75583
O6      0.34212   0.57635   0.75506
O7      0.58990   0.62662   0.24944
O8      0.58995   0.78500   0.16296
O9      0.59222   0.78159   0.34226
O10     -0.61753  -0.05201   0.25078
O11     -0.78302  -0.20251   0.16766
O12     -0.77626  -0.19473   0.34707
O13      0.05283  -0.58429   0.25028
O14      0.20651  -0.59855   0.17087
O15      0.19511  -0.59685   0.35231
O16     -0.63120  -0.58430  -0.25485
O17     -0.78123  -0.59269  -0.14951
O18     -0.79909  -0.59336  -0.32946
O19      0.05241   0.63059  -0.25473
O20      0.19701   0.78164  -0.15465
O21      0.20684   0.79634  -0.33498
O22      0.58739  -0.05024  -0.24253
O23      0.59734  -0.20362  -0.15829
O24      0.59411  -0.19898  -0.33782
O25     -0.46153   0.03879   0.33362
O26     -0.46382   0.03621   0.16536
O27     -0.02510  -0.50473   0.33341
O28     -0.02626  -0.50694   0.16601
O29      0.50553   0.47133   0.33477
O30      0.50845   0.46896   0.16812
O31     -0.02898   0.47682  -0.16634
O32     -0.03833   0.47280  -0.33385
O33      0.50475   0.02823  -0.16619
O34      0.51543   0.02972  -0.33310
O35     -0.47737  -0.51123  -0.16614
O36     -0.47096  -0.50529  -0.33299
O37      0.35405  -0.08842  -0.08295
O38      0.51032   0.01441  -0.00015
O39      0.09262   0.44572  -0.08847
O40     -0.01318   0.49213  -0.00033
O41     -0.44133  -0.36120  -0.08125
O42     -0.48729  -0.51558   0.00116
O43      0.36314  -0.08265   0.58519
O44      0.51857   0.01696   0.50003
O45      0.08738   0.44981   0.58880
O46     -0.01816   0.49548   0.50008
O47     -0.43337  -0.35354   0.58474
O48     -0.48615  -0.50948   0.50100
O49      0.08594  -0.35051   0.41388
O50     -0.45225  -0.09677   0.40529
O51      0.35908   0.44721   0.41925
O52      0.09315  -0.35547   0.08628
O53     -0.44154  -0.09007   0.08731
O54      0.35796   0.43446   0.08509
O55      0.21613   0.43742   0.01109
O56     -0.41678  -0.21233   0.00268
O57      0.20315  -0.19763   0.00648
O58      0.22548   0.44523   0.51132
O59     -0.44042  -0.21867   0.50148
O60      0.22517  -0.22622   0.50643
#
#_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     0.5714   0.7219   0.2500
#    3     6k    -0.5035   0.0426   0.2500
#    4    12l     0.4566   0.0161  -0.0816
#    5    12l     0.2799   0.4722   0.0908
#
#   Coordination Sequence :
#
# PCOD7000823 Si3B16O30       R =  0.0064  188
#   5
#   2  6  6 12 12
#    3   9  12  12  14  12  12  14  12   0
#    4   8  12  14  12  12  14  12  12   0
#    3   7  10  14  16  12  12  14  12   0
#    3   6  10  14  15  14  13  12  13   0
#    3   7  11  13  15  14  12  13  13   0
#
#_framework_density   13.84
#
