data_PCOD3011029
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3011029 R =  0.0128
Probable space group: P 6 C C
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   42
_cell_length_a         22.6461
_cell_length_b         22.6461
_cell_length_c          8.7433
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3883.24
_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      0.49930   0.00104   0.70205
Si2      0.00116   0.50455   0.69612
Si3      0.49540   0.49597   0.69362
Si4     -0.00259   0.50101   0.19342
Si5      0.50230   0.00040   0.20327
Si6      0.49740   0.49645   0.19121
Si7      0.41870  -0.09315   0.96394
Si8      0.09672   0.51933   0.95325
Si9     -0.51360  -0.42002   0.95060
Si10     -0.41932   0.09426   0.96407
Si11     -0.09732  -0.51598   0.95967
Si12      0.51087   0.41446   0.95947
Si13      0.09407  -0.41767   1.45545
Si14     -0.51825  -0.09575   1.46358
Si15      0.41858   0.51547   1.44752
Si16     -0.09492   0.42084   1.45821
Si17      0.51511   0.09542   1.46370
Si18     -0.42203  -0.51797   1.45831
Si19     -0.23194  -0.55028   0.87535
Si20      0.53891   0.30964   0.88273
Si21     -0.31739   0.22755   0.89020
Si22      0.23008   0.54679   0.87639
Si23     -0.53879  -0.31308   0.87512
Si24      0.31550  -0.22362   0.87594
Si25      0.54400   0.22645   1.38988
Si26     -0.32014  -0.54948   1.37929
Si27     -0.22698   0.31410   1.38371
Si28     -0.55209  -0.22867   1.37570
Si29      0.31631   0.54650   1.37550
Si30      0.22629  -0.31383   1.37692
Si31      0.55758   0.20812   1.03008
Si32     -0.20938   0.34714   1.02395
Si33     -0.35297  -0.56632   1.02015
Si34     -0.55946  -0.20824   1.01319
Si35      0.21231  -0.34578   1.01725
Si36      0.35214   0.56274   1.01775
Si37     -0.21264  -0.56143   1.51468
Si38     -0.34801   0.21010   1.52987
Si39      0.55724   0.34649   1.52537
Si40      0.21192   0.56340   1.51816
Si41      0.34433  -0.20623   1.51442
Si42     -0.56008  -0.34831   1.51647
O1      0.43690  -0.04786   0.81160
O2      0.56231   0.05764   0.79950
O3      0.47196   0.03893   0.59090
O4      0.51995  -0.04667   0.60682
O5      0.05924   0.49915   0.78973
O6     -0.05206   0.51028   0.80678
O7     -0.04127   0.43675   0.59445
O8      0.03991   0.57077   0.58808
O9      0.48679   0.43617   0.80656
O10      0.43230   0.47365   0.57829
O11      0.50370   0.56106   0.78589
O12      0.56497   0.52013   0.59880
O13      0.03931   0.47859   0.08123
O14     -0.05365   0.43811   0.29959
O15     -0.04779   0.52549   0.10005
O16      0.05335   0.56220   0.29600
O17      0.43299  -0.04316   0.10727
O18      0.49793   0.05857   0.29942
O19      0.56742   0.03769   0.09154
O20      0.51264  -0.05092   0.31142
O21      0.47183   0.42597   0.10018
O22      0.43571   0.49441   0.28505
O23      0.52587   0.56099   0.07712
O24      0.55752   0.50583   0.30367
O25      0.33915  -0.15071   0.95487
O26      0.46436  -0.12936   0.97920
O27      0.15503   0.49808   0.94689
O28      0.13316   0.60053   0.98169
O29     -0.49082  -0.34004   0.94691
O30     -0.59462  -0.46321   0.98326
O31     -0.34012   0.15293   0.95844
O32     -0.46515   0.12930   0.99795
O33     -0.15723  -0.49729   0.94283
O34     -0.13125  -0.59709   0.98568
O35      0.48847   0.33472   0.94865
O36      0.59233   0.45773   0.98462
O37      0.15096  -0.33783   1.44271
O38      0.13277  -0.46001   1.48774
O39     -0.49993  -0.15603   1.45251
O40     -0.59959  -0.12829   1.47643
O41      0.33889   0.49410   1.44145
O42      0.46310   0.59670   1.47637
O43     -0.15213   0.34087   1.45517
O44     -0.13347   0.46389   1.48087
O45      0.49217   0.15243   1.46046
O46      0.59582   0.13148   1.49711
O47     -0.34302  -0.49729   1.44520
O48     -0.46686  -0.59912   1.48576
O49     -0.28475  -0.52482   0.91875
O50     -0.25513  -0.62068   0.96581
O51     -0.22640  -0.55754   0.69419
O52      0.51340   0.23161   0.92815
O53      0.54819   0.32458   0.70216
O54      0.61181   0.35500   0.96644
O55     -0.23752   0.27761   0.92661
O56     -0.36379   0.25302   0.97562
O57     -0.33058   0.22237   0.70901
O58      0.28189   0.52042   0.92319
O59      0.25585   0.62010   0.95680
O60      0.22540   0.55393   0.69442
O61     -0.51523  -0.23552   0.92399
O62     -0.54596  -0.32520   0.69319
O63     -0.61276  -0.35991   0.95356
O64      0.23741  -0.27633   0.92108
O65      0.36329  -0.25090   0.94828
O66      0.32611  -0.21591   0.69382
O67      0.55143   0.22025   1.20878
O68      0.51620   0.27824   1.42395
O69      0.61661   0.25327   1.47374
O70     -0.33505  -0.56045   1.19934
O71     -0.24036  -0.52010   1.41659
O72     -0.36398  -0.61976   1.47323
O73     -0.22090   0.32733   1.20226
O74     -0.27930   0.23601   1.43076
O75     -0.25566   0.35983   1.45998
O76     -0.55856  -0.22048   1.19462
O77     -0.52495  -0.28114   1.40979
O78     -0.62337  -0.25289   1.46293
O79      0.33553   0.56055   1.19705
O80      0.23765   0.52239   1.41102
O81      0.35985   0.61543   1.47483
O82      0.22364  -0.32893   1.19689
O83      0.27540  -0.23406   1.41474
O84      0.25397  -0.35733   1.46817
#
#_symmetry_space_group_name_H-M  P 6 C C
#_symmetry_Int_Tables_number  184
#
#   Coordination Sequence :
#
# PCOD3011029 SiO2            R =  0.0128  184
#   3
#   6 12 24
#    4  10  16  30  40  46  64  78 120 126
#    4   9  18  28  40  50  60  88 102 136
#    4  10  18  27  36  51  66  82 101 124
#
#_framework_density   10.82
#
