data_PCOD7002229
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB6O11        PCOD7002229 R =  0.0040
Probable space group: P 62 2 2
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_chemical_formula_sum  "Si B6 O11"
_cell_formula_units_Z    3
_cell_length_a         10.7091
_cell_length_b         10.7091
_cell_length_c         16.3826
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1627.12
_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      0.50031  -0.00667  -0.00245
Si2      0.00804   0.50061   0.66489
Si3      0.50424   0.49469   0.33099
B4      0.37125   0.22521   0.24175
B5     -0.23691   0.11520  -0.09641
B6     -0.11908  -0.36455   0.57064
B7     -0.36534  -0.23745   0.24124
B8      0.23740  -0.12806  -0.09490
B9      0.12471   0.35696   0.56911
B10      0.23462   0.36217  -0.58000
B11      0.12498  -0.23829  -0.24185
B12     -0.36297  -0.12984   0.09275
B13     -0.22852  -0.36944  -0.57836
B14     -0.11532   0.24246  -0.23848
B15      0.36479   0.11995   0.09158
B16     -0.13419  -0.02127  -0.00597
B17     -0.01046  -0.13486  -0.33105
B18      0.12575   0.12767   0.32490
B19      0.13615   0.01355  -0.00684
B20      0.00005   0.12560  -0.33537
B21     -0.11993  -0.13679   0.32601
O1      0.36218  -0.10674  -0.05862
O2      0.46463   0.09589   0.05308
O3      0.63757   0.09026  -0.05966
O4      0.53573  -0.10642   0.05555
O5      0.10502   0.45862   0.60873
O6     -0.09306   0.53569   0.60757
O7     -0.09072   0.36811   0.72482
O8      0.10963   0.64211   0.71822
O9      0.46636   0.35742   0.27420
O10      0.36824   0.45708   0.38890
O11      0.53891   0.63124   0.27455
O12      0.64235   0.53281   0.38712
O13      0.39632   0.18851   0.16570
O14      0.23768   0.14397   0.27666
O15     -0.18753   0.19853  -0.16553
O16     -0.15883   0.05822  -0.06285
O17     -0.18963  -0.39473   0.49705
O18     -0.08097  -0.23701   0.60960
O19     -0.39373  -0.19989   0.16643
O20     -0.22894  -0.16007   0.27315
O21      0.19446  -0.19976  -0.16801
O22      0.16042  -0.06983  -0.06123
O23      0.19206   0.38647   0.49456
O24      0.06880   0.22198   0.60243
O25      0.15056   0.23326  -0.61925
O26      0.07573  -0.15454  -0.27672
O27     -0.23397  -0.08890   0.05479
O28     -0.14499  -0.23825  -0.61532
O29     -0.06375   0.16135  -0.27409
O30      0.23727   0.08420   0.05303
O31      0.00019  -0.00597   0.00163
O32     -0.00637  -0.00519  -0.33504
O33      0.00211  -0.00383   0.32987
#
#_symmetry_space_group_name_H-M  P 62 2 2
#_symmetry_Int_Tables_number  180
#
#   Starting Wyckoff positions:
#
#    1     3c     0.5000   0.0000   0.0000
#    2    12k     0.3301   0.2915   0.2009
#    3     6g    -0.1302   0.0000   0.0000
#
#   Coordination Sequence :
#
# PCOD7002229 SiB6O11         R =  0.0040  180
#   3
#   3 12  6
#    4   6  10  20  26  40  62  62  94 130
#    3   6  10  15  26  40  51  73  89 108
#    3   5   9  15  22  37  59  67  81 110
#
#_framework_density   12.91
#
