data_PCOD7000768
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000768 R =  0.0078
Probable space group: P 63 2 2
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_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    6
_cell_length_a          8.3671
_cell_length_b          8.3671
_cell_length_c         13.1718
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           798.60
_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      0.11246   0.22984   0.25051
Si2      0.75889   0.87927   0.24730
Si3      0.10896   0.87551   0.24803
Si4      0.88868   0.76880   0.75384
Si5      0.23925   0.12342   0.75259
Si6      0.88616   0.12072   0.75044
B7      0.16467  -0.16707   0.04474
B8      0.16667   0.33606   0.04636
B9     -0.33987  -0.16520   0.04268
B10     -0.16959   0.15851   0.54379
B11     -0.16505  -0.32968   0.54718
B12      0.33164   0.16555   0.54619
B13     -0.16654   0.17089  -0.04677
B14      0.33500   0.17103  -0.04385
B15     -0.17281  -0.33606  -0.04381
B16      0.16531  -0.16660   0.45302
B17     -0.33684  -0.17228   0.45190
B18      0.16777   0.33305   0.45439
O1      0.17491   0.35670   0.15029
O2      0.17928   0.35668   0.35082
O3      0.20053   0.09684   0.24932
O4     -0.10904   0.10049   0.25122
O5      0.88772   0.78638   0.24483
O6      0.63436   0.82331   0.14632
O7      0.63495   0.81188   0.34861
O8      0.17846   0.81722   0.14801
O9      0.17078   0.81394   0.34961
O10      0.79809   0.89976   0.75500
O11      1.10968   0.90167   0.75606
O12      0.82715   0.64888   0.65095
O13      0.81965   0.63820   0.85260
O14      0.35895   0.17854   0.64970
O15      0.10792   0.21338   0.75105
O16      0.36599   0.18979   0.85299
O17      0.81970   0.17323   0.64732
O18      0.82251   0.18645   0.84980
O19      0.27593   0.00145  -0.00016
O20     -0.00550  -0.28058   0.00220
O21      0.00051   0.28250  -0.00047
O22      0.28475   0.28752   0.00164
O23     -0.28378   0.00314  -0.00245
O24     -0.28815  -0.28123  -0.00195
O25     -0.28854  -0.00588   0.49711
O26     -0.00219   0.27232   0.49844
O27      0.00025  -0.28122   0.50070
O28     -0.28330  -0.28390   0.50013
O29      0.27992   0.00092   0.49796
O30      0.28527   0.28481   0.50057
#
#_symmetry_space_group_name_H-M  P 63 2 2
#_symmetry_Int_Tables_number  182
#
#   Starting Wyckoff positions:
#
#    1     6h     0.1295   0.2590   0.2500
#    2    12i     0.1848  -0.1871   0.0480
#
#   Coordination Sequence :
#
# PCOD7000768 SiB2O5          R =  0.0078  182
#   2
#   6 12
#    4   8   6   6   8   6   6   6   6   0
#    3   7   8   7   6   7   6   6   6   0
#
#_framework_density   22.54
#
