data_PCOD7000315
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB6O11        PCOD7000315 R =  0.0098
Probable space group: P 42/M M C
;
_chemical_formula_sum  "Si B6 O11"
_cell_formula_units_Z    2
_cell_length_a          9.5293
_cell_length_b          9.5293
_cell_length_c         12.8078
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1163.04
_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     -0.00029   0.00087   0.24968
Si2     -0.00762  -0.00382   0.74857
B3      0.01814  -0.23093   0.09717
B4      0.03560   0.24021   0.10580
B5      0.22974   0.00748   0.60731
B6     -0.24188   0.03828   0.60114
B7      0.03132   0.23137  -0.10228
B8      0.00657  -0.23826  -0.11260
B9     -0.23933   0.04131   0.39276
B10      0.23065   0.01980   0.39780
B11     -0.02969   0.50288   0.09709
B12      0.49751  -0.03258   0.60004
B13     -0.03078   0.49522  -0.10410
B14      0.49791  -0.02201   0.39859
O1     -0.01015  -0.12794   0.16883
O2      0.01655   0.14420   0.18411
O3     -0.14042   0.00628   0.31940
O4      0.13292  -0.02066   0.32518
O5      0.12914  -0.03240   0.67800
O6     -0.13832   0.03525   0.67510
O7      0.02408   0.12475   0.82634
O8     -0.04206  -0.14180   0.81640
O9      0.00714  -0.20497  -0.00802
O10      0.01981  -0.36879   0.12995
O11      0.02264   0.20265   0.00265
O12      0.03182   0.38056   0.13114
O13      0.20100   0.00437   0.50242
O14      0.36886   0.01032   0.63708
O15     -0.20779   0.03165   0.49712
O16     -0.37999   0.03049   0.63216
O17      0.02465   0.36875  -0.13558
O18      0.01596  -0.37737  -0.14096
O19     -0.37886   0.03767   0.36440
O20      0.36913   0.02776   0.36741
O21     -0.08162   0.49854  -0.00339
O22      0.49986  -0.07905   0.49765
#
#_symmetry_space_group_name_H-M  P 42/M M C
#_symmetry_Int_Tables_number  131
#
#   Starting Wyckoff positions:
#
#    1     2e     0.0000   0.0000   0.2500
#    2     8o     0.0000  -0.1966   0.0991
#    3     4i     0.0000   0.5000   0.0962
#
#   Coordination Sequence :
#
# PCOD7000315 SiB6O11         R =  0.0098  131
#   3
#   2  8  4
#    4   8  10  12  24  42  52  56  70 104
#    3   6  10  15  21  33  49  65  78  92
#    3   4   8  16  22  26  43  68  83  88
#
#_framework_density   12.04
#
