data_PCOD7000776
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si6B14O33      PCOD7000776 R =  0.0097
Probable space group: P 6 M M
;
_chemical_formula_sum  "Si6 B14 O33"
_cell_formula_units_Z    1
_cell_length_a         14.0469
_cell_length_b         14.0469
_cell_length_c         16.1996
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2768.19
_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
Si1      0.56514   0.45022   0.63423
Si2      0.56027   0.11672   0.63214
Si3     -0.11482   0.44400   0.63292
Si4      0.44701   0.56336   0.62905
Si5      0.44125  -0.11542   0.62980
Si6      0.11329   0.55223   0.63482
B7      0.33261  -0.33255   0.69756
B8     -0.33423   0.33337   0.69965
B9      0.29402   0.39815   0.50958
B10     -0.39264  -0.10240   0.51588
B11      0.10176  -0.29449   0.51448
B12     -0.28932  -0.39640   0.51220
B13      0.40209   0.10945   0.50902
B14     -0.10362   0.29776   0.50653
B15     -0.39088  -0.28830   0.50935
B16      0.10429   0.39192   0.51606
B17      0.28173  -0.10243   0.52109
B18      0.40931   0.30139   0.50760
B19     -0.10873  -0.40494   0.50745
B20     -0.28825   0.10793   0.51959
O1      0.49690   0.49927   0.67970
O2      0.48522   0.36034   0.56756
O3      0.61360   0.39402   0.69491
O4      0.66581   0.54900   0.58480
O5      0.48712   0.00006   0.67787
O6      0.48854   0.12757   0.55896
O7      0.60337   0.22093   0.69314
O8      0.66596   0.11811   0.59153
O9     -0.00133   0.50122   0.68501
O10     -0.22174   0.38459   0.69106
O11     -0.11374   0.35467   0.57175
O12     -0.12157   0.53670   0.57871
O13      0.35581   0.47990   0.56508
O14      0.39186   0.61452   0.68815
O15      0.54543   0.66134   0.57746
O16      0.38452  -0.21971   0.69091
O17      0.35325  -0.12603   0.56138
O18      0.54178  -0.11706   0.58310
O19      0.11570   0.45475   0.58419
O20      0.21941   0.60903   0.69416
O21      0.11924   0.64198   0.56986
O22      0.18528   0.36714   0.49937
O23      0.33044   0.32764   0.48679
O24     -0.36822  -0.18253   0.49457
O25     -0.32307   0.00375   0.49010
O26      0.17374  -0.18292   0.51385
O27     -0.00242  -0.33201   0.48420
O28     -0.31746  -0.32044   0.48578
O29     -0.19284  -0.38748   0.48424
O30      0.31358   0.00477   0.50321
O31      0.39011   0.19777   0.48896
O32      0.00137   0.32536   0.48364
O33     -0.18887   0.19266   0.49352
#
#_symmetry_space_group_name_H-M  P 6 M M
#_symmetry_Int_Tables_number  183
#
#   Starting Wyckoff positions:
#
#    1     6e     0.5621   0.4379   0.6534
#    2     2b     0.3333  -0.3333   0.5737
#    3    12f     0.3186   0.4278   0.4898
#
#   Coordination Sequence :
#
# PCOD7000776 Si6B14O33       R =  0.0097  183
#   3
#   6  2 12
#    4   7  10  12  14  20  24  26  30   0
#    3   9   9  12  18  18  24  30  27   0
#    3   6   9  12  15  18  22  25  28   0
#
#_framework_density    7.22
#
