data_PCOD7003107
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7003107 R =  0.0047
Probable space group: P -3 M 1
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    6
_cell_length_a         14.0428
_cell_length_b         14.0428
_cell_length_c          7.1591
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1222.62
_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
Si1      0.23013   0.00639  -0.00129
Si2     -0.00036   0.21403   0.00972
Si3      0.78147   0.77918  -0.00344
Si4      0.77553  -0.00128   0.00314
Si5      0.00936   0.78613  -0.01837
Si6      0.22892   0.22825  -0.00307
B7      0.34305   0.07591  -0.35004
B8     -0.06711   0.25699  -0.35165
B9     -0.26587  -0.33108  -0.35350
B10      0.07501   0.32844   0.35506
B11      0.26349  -0.06487   0.35752
B12     -0.32852  -0.25785   0.35401
B13     -0.33041  -0.06743   0.35600
B14      0.07229  -0.25232   0.34351
B15      0.27032   0.33648   0.34705
B16     -0.06951  -0.32379  -0.36705
B17     -0.26141   0.07465  -0.35347
B18      0.33937   0.26575  -0.35891
O1      0.22643   0.11584   0.05090
O2      0.31271   0.03146  -0.17436
O3      0.27649  -0.02797   0.17660
O4      0.11025  -0.09212  -0.05909
O5      0.10395   0.19958  -0.03490
O6     -0.02786   0.26257  -0.17384
O7      0.03040   0.30025   0.17901
O8     -0.10607   0.09847   0.06503
O9      0.90164   0.79448   0.02908
O10      0.79040   0.89559  -0.05002
O11      0.72082   0.69660  -0.17529
O12      0.70876   0.73064   0.18294
O13      0.69124  -0.03065   0.17475
O14      0.73073   0.03295  -0.17695
O15      0.04078   0.73678   0.15933
O16     -0.01633   0.70819  -0.19814
O17      0.28428   0.31544   0.16471
O18      0.29879   0.27786  -0.19162
O19      0.35841   0.17946  -0.37937
O20      0.32009   0.00719  -0.50058
O21     -0.17319   0.17670  -0.39187
O22      0.00535   0.30726  -0.49625
O23     -0.17175  -0.33509  -0.38910
O24     -0.32133  -0.31638  -0.49810
O25      0.17671   0.34034   0.38879
O26      0.17025  -0.16302   0.39743
O27     -0.33528  -0.16572   0.39346
O28     -0.31306   0.00405   0.50017
O29     -0.00674  -0.30874   0.47659
O30      0.32326   0.31283   0.48510
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Starting Wyckoff positions:
#
#    1     6g     0.2459   0.0000   0.0000
#    2    12j     0.3123   0.0538  -0.3552
#
#   Coordination Sequence :
#
# PCOD7003107 SiB2O5          R =  0.0047  164
#   2
#   6 12
#    4   8  11  12  12  12  12  12  12   0
#    3   6  10  13  14  13  12  12  12   0
#
#_framework_density   14.72
#
