data_PCOD7000806
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000806 R =  0.0083
Probable space group: P -6 M 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    6
_cell_length_a         14.9289
_cell_length_b         14.9289
_cell_length_c          7.1448
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1379.05
_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      0.87694   0.33502   0.00167
Si2      0.66317   0.54410  -0.00823
Si3      0.45888   0.12478  -0.00083
Si4      0.66413   0.12124  -0.00416
Si5      0.45643   0.33733  -0.00739
Si6      0.87370   0.53809  -0.01052
B7      1.00881   0.59110   0.30742
B8     -0.59066   0.41814   0.31587
B9     -0.42258  -1.01171   0.31227
B10      1.00770   0.59059  -0.32800
B11     -0.59415   0.42149  -0.32101
B12     -0.41599  -1.00879  -0.32368
B13     -0.59363  -1.00401   0.32048
B14     -0.41700   0.59385   0.31255
B15      1.01211   0.41959   0.31851
B16     -0.59170  -1.01029  -0.31557
B17     -0.41777   0.59600  -0.32364
B18      1.01065   0.41867  -0.31673
O1      0.77914   0.21974   0.00518
O2      0.83595   0.41639  -0.00553
O3      0.94535   0.35248   0.18623
O4      0.94608   0.35122  -0.18227
O5      0.57731   0.42332  -0.01329
O6      0.77622   0.55601  -0.00905
O7      0.65062   0.59676   0.17909
O8      0.65055   0.60140  -0.18890
O9      0.57940   0.15801  -0.00436
O10      0.44455   0.22432  -0.01699
O11      0.40745   0.06529   0.19240
O12      0.40085   0.04804  -0.17394
O13      0.64475   0.04733   0.17344
O14      0.65309   0.05783  -0.19361
O15      0.40677   0.34976   0.18406
O16      0.39874   0.35371  -0.18350
O17      0.94415   0.59187   0.17169
O18      0.94036   0.59052  -0.19662
O19      1.04496   0.52275   0.28791
O20      0.99748   0.61402   0.48958
O21     -0.51991   0.52127   0.28759
O22     -0.61710   0.38565   0.49799
O23     -0.52490  -1.03875   0.29096
O24     -0.38575  -1.00216   0.49216
O25      1.04281   0.52221  -0.29635
O26     -0.52084   0.52417  -0.29711
O27     -0.51900  -1.04070  -0.29410
O28     -0.61601  -0.99641   0.50492
O29     -0.38355   0.61977   0.49458
O30      1.00103   0.38528   0.50086
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6l     0.8914   0.3408   0.0000
#    2    12o     1.0542   0.6199   0.3257
#
#   Coordination Sequence :
#
# PCOD7000806 SiB2O5          R =  0.0083  187
#   2
#   6 12
#    4   8  11  12  12  12  12  12  12   0
#    3   5   9  14  15  13  12  12  12   0
#
#_framework_density   13.05
#
