data_PCOD7000148
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000148 R =  0.0093
Probable space group: P -4 21 M
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    8
_cell_length_a         13.0000
_cell_length_b         13.0000
_cell_length_c         15.2931
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2584.55
_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      0.13957   0.08483   0.49282
Si2      0.86623   0.91101   0.48464
Si3      0.08811   0.86066   0.51511
Si4      0.91558   0.13591   0.51474
Si5      0.36298   0.58264   0.51282
Si6      0.63779   0.41342   0.50967
Si7      0.41404   0.35936   0.49089
Si8      0.58362   0.63424   0.48434
B9      0.25554   0.75176   0.42013
B10     -0.24944   0.24616   0.41909
B11      0.75297  -0.25579  -0.42447
B12      0.25039   0.24906  -0.41133
B13      0.38115   0.88186   0.34856
B14     -0.37768   0.11454   0.35459
B15      0.88051  -0.38293  -0.34799
B16      0.11942   0.37636  -0.34865
B17      0.29603   0.06097   0.36512
B18     -0.29106  -0.06946   0.36314
B19      0.06757  -0.29756  -0.36819
B20     -0.07020   0.28728  -0.35250
B21      0.19791   0.56144  -0.38161
B22      0.79550   0.43613  -0.36576
B23      0.43486   0.20367   0.35780
B24      0.56699   0.78813   0.35593
O1      0.19976   0.06595   0.40166
O2      0.02772   0.13123   0.47074
O3      0.12859  -0.02546   0.53938
O4      0.20602   0.16399   0.55103
O5      0.97998   0.86867   0.46403
O6      0.87434   1.02104   0.53297
O7      0.80921   0.93144   0.39251
O8      0.79991   0.82932   0.54018
O9      0.17256   0.79681   0.46089
O10      0.06367   0.80398   0.60696
O11      0.83550   0.20147   0.45678
O12      0.92772   0.19195   0.60871
O13      0.37219   0.47217   0.46574
O14      0.47640   0.62433   0.53600
O15      0.30092   0.66510   0.45433
O16      0.30218   0.56468   0.60363
O17      0.52623   0.36844   0.53500
O18      0.62560   0.52132   0.45884
O19      0.70323   0.33069   0.45471
O20      0.69832   0.43722   0.59984
O21      0.42791   0.29606   0.40082
O22      0.33328   0.29824   0.55162
O23      0.55934   0.69251   0.39339
O24      0.66869   0.69867   0.53761
O25      0.30752   0.80673   0.35716
O26     -0.30290   0.18919   0.35847
O27      0.80532  -0.30999  -0.36114
O28      0.19454   0.30128  -0.34898
O29      0.48182   0.84941   0.34714
O30      0.35781   0.97734   0.38186
O31     -0.35135   0.01574   0.37699
O32     -0.47739   0.14581   0.36606
O33      0.98015  -0.34873  -0.34284
O34      0.85951  -0.48104  -0.37650
O35      0.01925   0.34353  -0.35445
O36      0.14693   0.46917  -0.38525
O37      0.34458   0.15124   0.34314
O38     -0.33870  -0.16379   0.36088
O39      0.14246  -0.35437  -0.40971
O40     -0.16056   0.34223  -0.34812
#
#_symmetry_space_group_name_H-M  P -4 21 M
#_symmetry_Int_Tables_number  113
#
#   Starting Wyckoff positions:
#
#    1     8f     0.1357   0.0774   0.5502
#    2     4e     0.2554   0.7554   0.3611
#    3     4e     0.3837   0.8837   0.2956
#    4     8f     0.3197   0.0614   0.4190
#
#   Coordination Sequence :
#
# PCOD7000148 SiB2O5          R =  0.0093  113
#   4
#   8  4  4  8
#    4   9  13  16  21  26  29  33  39  43
#    3   8  12  17  19  23  31  34  35  42
#    3   6  11  17  20  26  29  35  37  42
#    3   7  11  16  22  25  29  34  38  42
#
#_framework_density    9.29
#
