data_PCOD7001881
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7001881 R =  0.0088
Probable space group: P 43 2 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    4
_cell_length_a         11.2734
_cell_length_b         11.2734
_cell_length_c          6.5056
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           826.79
_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
B1      0.12319   0.25301  -0.00350
B2      0.87490   0.74510   0.49091
B3      0.73983   0.12235   0.75547
B4      0.25664   0.87694   0.25519
B5      0.88266   0.24217   1.02396
B6      0.11781   0.75419   0.52612
B7      0.24821   0.11916   0.26797
B8      0.75148   0.88069   0.76301
Si9      0.11427   0.12435  -0.37741
Si10     -0.11980  -0.12691   0.12076
Si11     -0.13356   0.11321   0.37965
Si12      0.12790  -0.11603  -0.12115
O1      0.19487   0.17816   0.10789
O2      0.10505   0.22869  -0.20831
O3      0.04468   0.32530   0.09734
O4      0.80983   0.82404   0.60554
O5      0.94981   0.66761   0.58873
O6      0.89023   0.76649   0.28487
O7      0.82120   0.18196   0.87456
O8      0.76136   0.11379   0.54772
O9      0.66233   0.04459   0.84660
O10      0.17803   0.81761   0.37973
O11      0.34194   0.94779   0.34169
O12      0.23160   0.88588   0.04940
O13      0.85015   0.22387   1.22587
O14      0.14744   0.77132   0.72963
O15      0.21992   0.15520   0.46430
O16      0.77456   0.84348   0.96106
O17      0.13937   0.00071  -0.26253
O18     -0.00765   0.11762  -0.50535
O19     -0.14432  -0.00551   0.24302
O20      0.00131  -0.11867  -0.00861
#
#_symmetry_space_group_name_H-M  P 43 2 2
#_symmetry_Int_Tables_number   95
#
#   Starting Wyckoff positions:
#
#    1     8d     0.1152   0.2727   0.0026
#    2     4c     0.1326   0.1326  -0.3750
#
#   Coordination Sequence :
#
# PCOD7001881 SiB2O5          R =  0.0088   95
#   2
#   8  4
#    3   7  11  11   8   8   8   8   8   0
#    4  10  10   8   8   8   8   8   8   0
#
#_framework_density   14.51
#
