data_PCOD7002453
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7002453 R =  0.0048
Probable space group: P 61 2 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    6
_cell_length_a         15.0173
_cell_length_b         15.0173
_cell_length_c          7.9465
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1551.98
_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
Si1      0.69976   0.40425   0.25048
Si2     -0.40761   0.29702   0.58193
Si3      0.70047   0.30040   0.91614
Si4      0.29811  -0.40303   0.75028
Si5      0.40474   0.70516   0.08119
Si6      0.29734   0.70109   0.41556
B7      0.51433   0.58964   0.05735
B8     -0.59062  -0.07366   0.38469
B9      0.07357  -0.52866  -0.29620
B10     -0.51434  -0.58451   0.55825
B11      0.59254   0.07564  -0.11526
B12     -0.07506   0.52539   0.20454
B13      0.59259   0.52227   0.29273
B14     -0.07367  -0.57687  -0.06358
B15     -0.52110   0.07252  -0.37345
B16     -0.59662  -0.52203  -0.19976
B17      0.07309   0.57010   0.43012
B18      0.51949  -0.06997   0.11999
O1      0.64721   0.47507   0.24779
O2      0.66649   0.33633   0.41975
O3      0.82287   0.47743   0.24789
O4      0.66493   0.33199   0.08594
O5     -0.34149   0.33152   0.75305
O6     -0.48287   0.34476   0.57924
O7     -0.47675   0.17339   0.57663
O8      0.65693   0.17830   0.91647
O9      0.82404   0.35750   0.90597
O10      0.33255  -0.33166   0.58498
O11      0.17522  -0.47826   0.75022
O12      0.35253  -0.47217   0.74919
O13      0.33110  -0.33426   0.91866
O14      0.33786   0.66945   0.25143
O15      0.48102   0.65872   0.08018
O16      0.47334   0.82857   0.07372
O17      0.17382   0.64467   0.40874
O18      0.34371   0.82367   0.41496
O19      0.57446   0.57908   0.17664
O20      0.46329   0.51190  -0.05738
O21     -0.52190  -0.04479   0.25358
O22     -0.57300  -0.00361   0.50966
O23     -0.00085  -0.57138  -0.17390
O24      0.04751  -0.50320  -0.44725
O25     -0.57183  -0.57213   0.68021
O26     -0.46849  -0.51188   0.43378
O27      0.57958   0.00499   0.00595
O28      0.51613   0.04909  -0.23253
O29     -0.00236   0.56760   0.32958
O30     -0.04732   0.49765   0.05738
#
#_symmetry_space_group_name_H-M  P 61 2 2
#_symmetry_Int_Tables_number  178
#
#   Starting Wyckoff positions:
#
#    1     6b     0.7047   0.4094   0.2500
#    2    12c     0.5381   0.5899   0.0083
#
#   Coordination Sequence :
#
# PCOD7002453 SiB2O5          R =  0.0048  178
#   2
#   6 12
#    4   8  14  20  30  42  52  72  96 116
#    3   6  12  19  26  38  51  67  89 111
#
#_framework_density   11.60
#
