data_PCOD7002167
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7002167 R =  0.0028
Probable space group: I -4 M 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    8
_cell_length_a         12.7947
_cell_length_b         12.7947
_cell_length_c         11.5484
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1890.53
_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      0.11457   0.11827  -0.00135
Si2      0.88086   0.88418  -0.00353
Si3      0.11622   0.87956  -0.00421
Si4      0.87879   0.12089  -0.00176
Si5      0.61380   0.61838   0.49660
Si6      0.37657   0.38284   0.50356
Si7      0.61327   0.38240   0.49526
Si8      0.37727   0.61915   0.49908
B9      0.26668   0.10676  -0.18329
B10     -0.27515  -0.10584  -0.18283
B11      0.10226  -0.26921   0.18401
B12     -0.10651   0.27566   0.17821
B13      0.27427  -0.10441  -0.17868
B14     -0.26934   0.10505  -0.18872
B15      0.10318   0.26476   0.18787
B16     -0.10805  -0.26911   0.18086
B17      0.76454   0.60674   0.31110
B18      0.22814   0.39298   0.31559
B19      0.60512   0.22842   0.67865
B20      0.39341   0.77028   0.68444
B21      0.76358   0.39586   0.30966
B22      0.22232   0.60312   0.31821
B23      0.60339   0.77356   0.67788
B24      0.39524   0.23112   0.68758
O1      0.19593   0.14353  -0.10400
O2      0.13754   0.19439   0.10678
O3     -0.00301   0.13651  -0.04677
O4      0.12987  -0.00131   0.03908
O5      0.99810   0.86664  -0.05055
O6      0.86588   1.00204   0.04195
O7      0.79937   0.85981  -0.10632
O8      0.85990   0.80442   0.10199
O9      0.13634   0.80051   0.10200
O10      0.19812   0.85696  -0.10684
O11      0.85742   0.20031   0.10373
O12      0.79774   0.14230  -0.10569
O13      0.62968   0.50013   0.54139
O14      0.49521   0.63251   0.45225
O15      0.69309   0.64094   0.39114
O16      0.63632   0.69933   0.60034
O17      0.49354   0.36871   0.45423
O18      0.36230   0.50175   0.54679
O19      0.29345   0.35937   0.40219
O20      0.35919   0.30345   0.60976
O21      0.63652   0.30081   0.59824
O22      0.69097   0.36108   0.38821
O23      0.35779   0.70142   0.60247
O24      0.29562   0.63889   0.39536
O25      0.28663   0.00161  -0.19047
O26      0.32578   0.17568  -0.24630
O27     -0.28771  -0.00027  -0.19871
O28     -0.32521  -0.17572  -0.25364
O29     -0.00308  -0.28435   0.19893
O30      0.17244  -0.32777   0.24611
O31     -0.00105   0.28956   0.19289
O32     -0.17499   0.32615   0.25049
O33      0.32296  -0.17046  -0.25492
O34     -0.32206   0.17385  -0.25859
O35      0.17434   0.32137   0.25050
O36     -0.17992  -0.32324   0.24552
O37      0.77866   0.50128   0.29517
O38      0.20835   0.49774   0.30332
O39      0.50062   0.21539   0.70094
O40      0.49851   0.78976   0.69461
#
#_symmetry_space_group_name_H-M  I -4 M 2
#_symmetry_Int_Tables_number  119
#
#   Starting Wyckoff positions:
#
#    1     8g     0.1242   0.1242   0.0000
#    2    16j     0.2571   0.1102  -0.1884
#
#   Coordination Sequence :
#
# PCOD7002167 SiB2O5          R =  0.0028  119
#   2
#   8 16
#    4   7  10  18  32  46  56  69  92 118
#    3   6  11  17  27  42  57  72  91 115
#
#_framework_density   12.69
#
