data_PCOD3003465
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003465 R =  0.0169
Probable space group: P 21 21 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   14
_cell_length_a         17.1424
_cell_length_b          5.1698
_cell_length_c         20.6941
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1833.95
_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     -0.00089   0.49328   0.49214
Si2      0.50165  -0.00181   0.51023
Si3     -0.03900   0.24421   0.61724
Si4      0.04481  -0.26395   0.61517
Si5      0.54105   0.74201  -0.61256
Si6      0.45901   0.23583  -0.61471
Si7      0.31529   0.30478  -0.56069
Si8     -0.31490  -0.28935  -0.55707
Si9      0.18744   0.81012   0.56340
Si10      0.81572   0.19134   0.56594
Si11      0.15533   0.30833   0.47815
Si12     -0.15522  -0.30632   0.48025
Si13      0.34638   0.80340  -0.47582
Si14      0.65617   0.21108  -0.47426
O1     -0.03037   0.26571   0.53973
O2      0.06966   0.37304   0.45008
O3      0.03283   0.72002   0.53798
O4     -0.07110   0.61732   0.45086
O5      0.47042   0.22289   0.46272
O6      0.57187   0.12010   0.55196
O7      0.52970  -0.23795   0.46478
O8      0.43055  -0.11591   0.55262
O9      0.00031  -0.01605   0.64427
O10     -0.13155   0.21556   0.63037
O11      0.00604   0.48637   0.64868
O12      0.13621  -0.21327   0.62855
O13      0.50336   0.48533  -0.64287
O14      0.49855   0.98397  -0.64631
O15      0.63398   0.71541  -0.62280
O16      0.36689   0.28060  -0.62591
O17      0.34527   0.52847  -0.51243
O18      0.32494   0.02475  -0.52772
O19      0.22316   0.33162  -0.57553
O20     -0.32242   0.00117  -0.52917
O21     -0.22334  -0.32670  -0.57319
O22     -0.34392  -0.50455  -0.50604
O23      0.17435   0.53294   0.52959
O24      0.15877   1.03581   0.51577
O25      0.27956   0.82301   0.57902
O26      0.84428  -0.03396   0.51787
O27      0.72313   0.17601   0.58005
O28      0.82645   0.46996   0.53225
#
#_symmetry_space_group_name_H-M  P 21 21 2
#_symmetry_Int_Tables_number   18
#
#   Coordination Sequence :
#
# PCOD3003465 SiO2            R =  0.0169   18
#   4
#   2  4  4  4
#    4   8  14  18  24  30  32  40   0   0
#    4   9  13  18  24  28  34  39   0   0
#    4   9  14  21  22  32  33  43   0   0
#    4   9  15  18  27  27  38  38   0   0
#
#_framework_density    7.63
#
