data_PCOD7000814
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB6O11        PCOD7000814 R =  0.0097
Probable space group: P -6 M 2
;
_chemical_formula_sum  "Si B6 O11"
_cell_formula_units_Z    2
_cell_length_a         11.0335
_cell_length_b         11.0335
_cell_length_c         10.0386
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1058.36
_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      0.82057   0.19290   0.16830
B2      0.81764   0.63421   0.17239
B3     -0.62702   0.18926   0.16909
B4      0.82098   0.19412   0.82454
B5      0.81950   0.63257   0.83154
B6     -0.63020   0.18275   0.82586
Si7     -0.33166   0.33597   0.16011
Si8     -0.33348   0.33602  -0.15970
B9     -0.72686  -0.01968   0.00000
B10      0.02339  -0.70771  -0.00173
B11      0.72465   0.74418   0.00327
B12      0.02489   0.73078   0.00002
B13      0.72794  -0.00987  -0.00705
B14     -0.73345  -0.71356  -0.00419
O1      0.74307   0.06380   0.10834
O2      0.74941   0.25796   0.21304
O3      0.95231   0.27620   0.11578
O4      0.74047   0.69102   0.12228
O5      0.74656   0.49593   0.21062
O6      0.94828   0.68489   0.11613
O7     -0.49068   0.25617   0.21347
O8     -0.67947   0.05697   0.11584
O9     -0.67677   0.26936   0.11150
O10      0.74618   0.05954   0.87419
O11      0.74727   0.25821   0.78576
O12      0.95096   0.27555   0.88165
O13      0.74433   0.68800   0.88864
O14      0.74601   0.49583   0.78914
O15      0.95216   0.68170   0.88228
O16     -0.49221   0.25617   0.78653
O17     -0.67799   0.05240   0.88193
O18     -0.68715   0.25868   0.87826
O19     -0.33315   0.33396   0.00021
O20     -0.85049  -0.14499   0.00089
O21      0.13436  -0.73111  -0.00167
O22      0.75283   0.88023  -0.00196
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6n     0.8146   0.1854   0.1987
#    2     2i    -0.3333   0.3333   0.1716
#    3     6l    -0.7566  -0.0236   0.0000
#
#   Coordination Sequence :
#
# PCOD7000814 SiB6O11         R =  0.0097  187
#   3
#   6  2  6
#    3   6  10  10  16  20  24  26  26   0
#    4   9   6  12  18  24  24  18  30   0
#    3   5   8  11  10  16  24  28  29   0
#
#_framework_density   13.23
#
