data_PCOD7000310
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000310 R =  0.0067
Probable space group: P 2/C
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    4
_cell_length_a         12.6343
_cell_length_b         10.0564
_cell_length_c          9.6984
_cell_angle_alpha     90.000
_cell_angle_beta     105.751
_cell_angle_gamma     90.000
_cell_volume          1185.98
_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      0.10463   0.39755   0.29129
B2      0.10321   0.59620   0.79254
Si3      0.00282   0.50183   0.00796
Si4      0.01110   0.49014   0.51311
Si5     -0.00409   0.15396   0.24859
Si6     -0.01963  -0.16589  -0.25494
B7     -0.08543  -0.24767  -0.54263
B8     -0.08951  -0.23961   0.99092
B9     -0.08560   0.23005   0.48387
B10     -0.08016   0.23551  -0.04448
B11     -0.01570  -0.11936   0.25049
B12     -0.02037   0.10869  -0.25923
O1      0.07820   0.47164   0.16761
O2      0.08970   0.45986   0.41074
O3      0.09447   0.26101   0.28366
O4      0.08815   0.51911   0.67185
O5      0.08339   0.53520   0.90985
O6      0.08170   0.73044   0.77810
O7     -0.06898   0.37110  -0.05086
O8     -0.07803   0.62496   0.00928
O9     -0.06681   0.36332   0.51174
O10     -0.06386   0.61846   0.45575
O11     -0.08200   0.18175   0.35246
O12     -0.07451   0.17581   0.08458
O13      0.03710   0.00199   0.27006
O14     -0.09370  -0.19100  -0.41658
O15      0.02654  -0.01579  -0.23862
O16     -0.08976  -0.18853  -0.14062
O17     -0.05629  -0.16871  -0.64205
O18     -0.05973  -0.16195   1.11199
O19     -0.06484   0.14738   0.60089
O20     -0.06320   0.16016  -0.15471
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Starting Wyckoff positions:
#
#    1     2e     0.0000   0.4021   0.2500
#    2     2c     0.0000   0.5000   0.0000
#    3     2e     0.0000   0.0922   0.2500
#    4     4g     0.0628  -0.2123  -0.5053
#    5     2e     0.0000  -0.1543   0.2500
#
#   Coordination Sequence :
#
# PCOD7000310 SiB2O5          R =  0.0067   13
#   5
#   2  2  2  4  2
#    3   7   9  13  18  19  25  27  29  36
#    4   6  10  14  16  22  22  26  32  32
#    4   6  10  14  16  20  24  28  30  32
#    3   7  10  13  18  19  24  27  29  36
#    3   7  11  13  16  21  23  27  31  32
#
#_framework_density   10.12
#
