data_PCOD7001887
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7001887 R =  0.0073
Probable space group: P 43 2 2
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    4
_cell_length_a         14.3378
_cell_length_b         14.3378
_cell_length_c          4.5329
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           931.84
_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      0.51179   0.95345  -0.03073
B2      0.49841   0.05107   0.46772
B3      0.04341   0.49754   0.75726
B4      0.94759   0.50850   0.25664
B5      0.50303   0.76288  -0.00625
B6      0.49252  -0.75841   0.50192
B7     -0.76617   0.50064  -0.24371
B8      0.75719   0.50191   0.25632
Si9      0.49473  -0.64323   0.00274
Si10      0.49743   0.64779   0.49597
Si11      0.64386   0.50129  -0.24405
Si12     -0.65257   0.50333   0.25577
O1      0.50592   0.85847   0.00048
O2      0.52691   1.00947   0.21005
O3      0.48510   0.99536  -0.28975
O4      0.49208   0.14604   0.49178
O5     -0.01029   0.52616   0.52307
O6      0.13849   0.50414   0.74093
O7      0.00137   0.47971   1.02341
O8      0.85256   0.49939   0.24268
O9      0.53553   0.71159   0.22836
O10      0.46446   0.71700  -0.24272
O11      0.52951  -0.70834   0.27187
O12      0.45854  -0.71082   0.74214
O13     -0.72049   0.53831  -0.00551
O14     -0.71552   0.46510  -0.47523
O15      0.70684   0.53857   0.02622
O16      0.71136   0.46493   0.49554
O17      0.58025  -0.58257  -0.12223
O18      0.41218  -0.57817   0.12438
O19      0.41099   0.58732   0.37667
O20      0.57921   0.58273   0.62403
#
#_symmetry_space_group_name_H-M  P 43 2 2
#_symmetry_Int_Tables_number   95
#
#   Starting Wyckoff positions:
#
#    1     4b     0.5000   0.9674   0.0000
#    2     4b     0.5000   0.7908   0.0000
#    3     4b     0.5000  -0.6536   0.0000
#
#   Coordination Sequence :
#
# PCOD7001887 SiB2O5          R =  0.0073   95
#   3
#   4  4  4
#    3   6  11  21  32  41  50  59   0   0
#    3   8  15  21  30  41  50  69   0   0
#    4  10  16  22  28  38  58  84   0   0
#
#_framework_density   12.88
#
