data_PCOD3101110
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3101110 R =  0.0135
Probable space group: P 63/M M C
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a         20.2984
_cell_length_b         20.2984
_cell_length_c         10.6404
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3796.77
_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      0.04340   0.44425   0.12151
Si2      0.56490   0.59971   0.12176
Si3      0.40465   0.96746   0.11282
Si4      0.96416   0.56526   0.61909
Si5      0.44279   0.40613   0.61621
Si6      0.60215   0.04264   0.62102
Si7      0.44596   0.04070   0.87429
Si8      0.59380   0.55941   0.87782
Si9      0.96853   0.41031   0.88042
Si10      0.55933   0.96852   0.38074
Si11      0.40958   0.44651   0.37503
Si12      0.04064   0.59845   0.37755
Si13      0.96497   0.56396   0.87755
Si14      0.44245   0.40401   0.87234
Si15      0.60149   0.04257   0.88077
Si16      0.04706   0.44607   0.38058
Si17      0.56395   0.59999   0.37690
Si18      0.40345   0.96729   0.37424
Si19      0.55940   0.96886   0.11922
Si20      0.41136   0.44366   0.11681
Si21      0.03811   0.59463   0.11828
Si22      0.44710   0.03942   0.61364
Si23      0.59751   0.56186   0.61983
Si24      0.96859   0.41231   0.62046
Si25      0.18936   0.52254   0.24891
Si26     -0.50825  -0.32744   0.24702
Si27      0.33560  -0.17565   0.24564
Si28     -0.17927  -0.51151  -0.24885
Si29      0.51762   0.33608  -0.26474
Si30     -0.32905   0.18676  -0.24578
Si31      0.52169   0.18362  -0.25808
Si32     -0.33596  -0.51473  -0.25192
Si33     -0.17495   0.34177  -0.24897
Si34     -0.51409  -0.17464   0.25061
Si35      0.34456   0.52242   0.23877
Si36      0.18330  -0.33224   0.24564
O1      0.01182   0.39859   0.25239
O2      0.01683   0.50689   0.11439
O3      0.13500   0.48660   0.12724
O4      0.00691   0.39256  -0.00156
O5      0.61245   0.61251   0.24994
O6      0.49822   0.51209   0.11507
O7      0.61613   0.61447  -0.00193
O8      0.53093   0.65651   0.12731
O9      0.39530   1.00291   0.24336
O10      0.49244   0.98866   0.10375
O11      0.35193   0.87634   0.12154
O12      0.38838   1.00408  -0.00888
O13      0.99881   0.61129   0.74890
O14      0.98534   0.49850   0.61491
O15      1.00247   0.61619   0.49568
O16      0.87298   0.52706   0.62829
O17      0.38914   0.39205   0.49607
O18      0.39489   0.39196   0.74463
O19      0.51072   0.49332   0.61199
O20      0.47828   0.35063   0.61473
O21      0.61355   0.00845   0.75095
O22      0.51361   0.01829   0.60860
O23      0.61721   0.00636   0.49730
O24      0.65405   0.13377   0.63115
O25      0.51387   0.02203   0.88703
O26      0.40148   0.00533   0.74372
O27      0.48198   0.13157   0.86446
O28      0.50578   0.49304   0.88127
O29      0.60707   0.60708   0.74959
O30      0.64374   0.51788   0.87121
O31      0.98585   0.49707   0.88478
O32      1.00320   0.40062   0.74969
O33      0.87747   0.35578   0.87380
O34      0.48996   0.98525   0.38853
O35      0.60347   1.00400   0.24987
O36      0.52437   0.87767   0.37349
O37      0.49738   0.51231   0.38213
O38      0.39736   0.39815   0.24788
O39      0.35798   0.48611   0.36453
O40      0.02689   0.51337   0.38528
O41      0.00427   0.60710   0.24759
O42      0.13123   0.65557   0.36787
O43      1.00263   0.61579   1.00020
O44      0.87381   0.52688   0.87362
O45      0.39299   0.38748   0.99870
O46      0.48281   0.35306   0.86010
O47      0.65524   0.13380   0.87629
O48      0.61717   0.00501   1.00235
O49      0.13811   0.48207   0.37209
O50      0.00782   0.39489   0.50334
O51      0.61567   0.61723   0.50069
O52      0.52680   0.65420   0.36976
O53      0.38901   1.00478   0.49692
O54      0.34730   0.87653   0.36766
O55      0.52263   0.87780   0.12749
O56      0.35845   0.48234   0.11871
O57      0.12953   0.64759   0.12346
O58      0.48752   0.13084   0.61893
O59      0.65317   0.52678   0.62671
O60      0.87751   0.35726   0.62809
O61      0.25839   0.50568   0.23857
O62      0.21869   0.61236   0.25414
O63     -0.49506  -0.24258   0.24855
O64     -0.59820  -0.38726   0.23941
O65      0.24971  -0.24502   0.23953
O66      0.39563  -0.20552   0.25137
O67     -0.24912  -0.49558  -0.24592
O68     -0.20850  -0.60130  -0.24808
O69      0.50083   0.25019  -0.26291
O70      0.60791   0.39494  -0.26623
O71     -0.24262   0.25498  -0.24825
O72     -0.38770   0.21846  -0.24777
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD3101110 SiO2            R =  0.0135  194
#   2
#  24 12
#    4   7  11  18  28  40  51  66  89 112
#    4   8  13  18  28  42  57  70  86 112
#
#_framework_density    9.48
#
