data_PCOD7000813
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB6O11        PCOD7000813 R =  0.0091
Probable space group: P -6 M 2
;
_chemical_formula_sum  "Si B6 O11"
_cell_formula_units_Z    2
_cell_length_a         10.0066
_cell_length_b         10.0066
_cell_length_c          9.7631
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           846.62
_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      0.81581   0.18646   0.30367
B2      0.82566   0.63132   0.30384
B3     -0.62118   0.19110   0.31016
B4      0.81500   0.17815   0.68538
B5      0.80504   0.62220   0.68153
B6     -0.62294   0.19337   0.68235
B7      0.63173  -0.00322   0.49327
B8      0.00378   0.63786   0.50028
B9     -0.64068  -0.62948   0.49199
B10     -0.00080  -0.63376   0.49829
B11     -0.63419  -0.00228   0.49677
B12      0.62659   0.62811   0.48541
Si13     -0.32532   0.33968   0.15935
Si14     -0.32867   0.32989  -0.16967
O1      0.71035   0.05575   0.37237
O2      0.75909   0.24698   0.20888
O3      0.94516   0.28919   0.37594
O4      0.71465   0.65003   0.37020
O5      0.95758   0.66709   0.37617
O6      0.77579   0.51746   0.20625
O7     -0.65130   0.05623   0.37418
O8     -0.49537   0.26309   0.22509
O9     -0.66978   0.28055   0.37672
O10      0.71448   0.04772   0.61348
O11      0.94771   0.28059   0.61688
O12      0.75579   0.23835   0.77826
O13      0.69600   0.63906   0.61005
O14      0.94284   0.66707   0.61554
O15      0.75947   0.50503   0.77548
O16     -0.65924   0.05912   0.61380
O17     -0.64752   0.30015   0.61525
O18     -0.50328   0.24611   0.77404
O19      0.47902  -0.04218   0.49986
O20      0.03262   0.51711   0.50502
O21     -0.52932  -0.47613   0.47837
O22     -0.33520   0.33122  -0.00505
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6n     0.8420   0.1580   0.2905
#    2     6m     0.6275  -0.0299   0.5000
#    3     2i    -0.3333   0.3333   0.1678
#
#   Coordination Sequence :
#
# PCOD7000813 SiB6O11         R =  0.0091  187
#   3
#   6  6  2
#    3   6   8   7   6   7   4   4   7   0
#    3   5   6   7  12   6   2   2   6   0
#    4   9   9   4   2   4   9   9   4   0
#
#_framework_density   16.54
#
