data_PCOD7002010
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7002010 R =  0.0040
Probable space group: P 64 2 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    6
_cell_length_a         11.9328
_cell_length_b         11.9328
_cell_length_c         11.3314
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1397.34
_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      0.63034   0.26240  -0.00450
Si2     -0.26300   0.37356   0.33143
Si3      0.62875   0.37129   0.66280
Si4      0.36726  -0.26029  -0.00410
Si5      0.26038   0.63531   0.32794
Si6      0.36643   0.63143   0.66490
B7      0.56108   0.43437  -0.11186
B8     -0.42961   0.13361   0.22186
B9     -0.13055  -0.55538  -0.44480
B10     -0.56646  -0.43370  -0.11196
B11      0.42873  -0.12614   0.22021
B12      0.12862   0.56641  -0.44636
B13      0.43183   0.56768   0.43889
B14      0.12773  -0.42996   0.10347
B15     -0.57011  -0.12829  -0.22804
B16     -0.43349  -0.55758   0.44067
B17     -0.13297   0.43818   0.10501
B18      0.56533   0.13106  -0.22886
O1      0.56556   0.35018  -0.03209
O2      0.61026   0.17121  -0.11634
O3      0.56323   0.17558   0.11079
O4      0.78215   0.35565   0.02187
O5     -0.35327   0.22091   0.30633
O6     -0.17529   0.44145   0.21676
O7     -0.35353   0.43547   0.35767
O8     -0.17224   0.39553   0.44417
O9      0.60534   0.43926   0.77542
O10      0.57109   0.21978   0.69057
O11      0.55678   0.38828   0.54988
O12      0.78172   0.43817   0.63713
O13      0.43419  -0.17308   0.11115
O14      0.21442  -0.35216   0.01920
O15      0.43072  -0.34905  -0.03170
O16      0.38850  -0.16706  -0.11459
O17      0.35430   0.57741   0.35469
O18      0.34737   0.78869   0.30389
O19      0.17242   0.56569   0.21393
O20      0.16959   0.61080   0.44127
O21      0.43659   0.61319   0.55111
O22      0.21482   0.57109   0.63629
O23      0.38511   0.55912   0.77662
O24      0.42863   0.78333   0.69359
O25      0.49485   0.49793  -0.08596
O26     -0.49614   0.00317   0.24507
O27     -0.00072  -0.49239  -0.41989
O28      0.49655   0.50210   0.41526
O29     -0.00264  -0.49486   0.08100
O30     -0.50302   0.00128  -0.25428
#
#_symmetry_space_group_name_H-M  P 64 2 2
#_symmetry_Int_Tables_number  181
#
#   Starting Wyckoff positions:
#
#    1     6i     0.6021   0.2043   0.0000
#    2    12k     0.5368   0.4052  -0.0669
#
#   Coordination Sequence :
#
# PCOD7002010 SiB2O5          R =  0.0040  181
#   2
#   6 12
#    4   6  11  20  26  40  60  70  93 118
#    3   7  11  17  28  38  52  78  94 107
#
#_framework_density   12.88
#
