data_PCOD3001602
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3001602 R =  0.0124
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a         18.1019
_cell_length_b         18.1019
_cell_length_c         20.4858
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5813.41
_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      0.75182   0.66027   0.07177
Si2      0.34012   0.09112   0.07398
Si3      0.90895   0.24523   0.07400
Si4      0.24929   0.33929   0.07357
Si5      0.65779   0.90664   0.07311
Si6      0.08738   0.74953   0.07189
Si7      0.65793   0.75105   0.92622
Si8      0.09408   0.33802   0.92944
Si9      0.24614   0.90915   0.92895
Si10      0.34245   0.25013   0.92854
Si11      0.90674   0.65905   0.92409
Si12      0.75427   0.09148   0.92605
Si13      0.25012   0.33924   0.92836
Si14      0.65724   0.90750   0.92778
Si15      0.08950   0.75091   0.92645
Si16      0.74962   0.65943   0.92632
Si17      0.33985   0.09300   0.92862
Si18      0.91190   0.24702   0.92822
Si19      0.34079   0.24892   0.07439
Si20      0.90537   0.65776   0.06932
Si21      0.75157   0.09068   0.07196
Si22      0.65956   0.75181   0.07161
Si23      0.09205   0.33819   0.07460
Si24      0.24163   0.90708   0.07475
Si25      0.67098   0.49955  -0.00022
Si26     -0.50049   0.16689   0.00113
Si27     -0.16540  -0.66976   0.00029
Si28     -0.67060  -0.50127   0.00052
Si29      0.49717  -0.17020   0.00005
Si30      0.16625   0.66808  -0.00015
Si31      0.49863   0.66889  -0.00128
Si32      0.16819  -0.50176   0.00153
Si33     -0.67246  -0.16763   0.00250
Si34     -0.49996  -0.66985   0.00242
Si35     -0.16944   0.49813  -0.00501
Si36      0.67215   0.16991  -0.00293
O1      0.83931   0.67873   0.10641
O2      0.70232   0.70266   0.10661
O3      0.69317   0.55805   0.06427
O4      0.77636   0.69969  -0.00111
O5      0.32650   0.16296   0.10951
O6      0.44021   0.12396   0.06446
O7      0.29028  -0.00060   0.10936
O8      0.30063   0.08017   0.00132
O9      0.83801   0.15851   0.10873
O10      1.00019   0.29198   0.11034
O11      0.92487   0.22103   0.00123
O12      0.87179   0.30919   0.06486
O13      0.29567   0.29503   0.11071
O14      0.16268   0.32203   0.10940
O15      0.22549   0.29920   0.00095
O16      0.31121   0.44063   0.06487
O17      0.67623   0.83780   0.10838
O18      0.70173   0.99893   0.10751
O19      0.55621   0.86611   0.06452
O20      0.69740   0.92005   0.00022
O21      0.15434   0.83618   0.10903
O22      0.12775   0.68821   0.06410
O23     -0.00446   0.69903   0.10672
O24      0.07387   0.77527  -0.00094
O25      0.67199   0.83687   0.89110
O26      0.70382   0.70513   0.89068
O27      0.69822   0.77756   0.99874
O28      0.55692   0.68689   0.93461
O29      0.16299   0.32087   0.89280
O30      0.00326   0.29393   0.89247
O31      0.07802   0.29829   1.00193
O32      0.13054   0.43905   0.93756
O33      0.16110   0.83770   0.89234
O34      0.29215   1.00083   0.89363
O35      0.21815   0.92146   1.00146
O36      0.31105   0.87344   0.93809
O37      0.29843   0.29673   0.89181
O38      0.32541   0.16376   0.89226
O39      0.30241   0.22434   1.00113
O40      0.44370   0.31263   0.93728
O41      0.83505   0.67395   0.88983
O42      0.99898   0.70585   0.88904
O43      0.92133   0.69871   0.99695
O44      0.87068   0.55795   0.93168
O45      0.84231   0.16060   0.89214
O46      0.70513  -0.00106   0.89170
O47      0.77730   0.07639   0.99933
O48      0.69230   0.13110   0.93309
O49      0.31034   0.44094   0.93609
O50      0.55649   0.87247   0.93661
O51      0.12593   0.68630   0.93575
O52      0.68599   0.55867   0.93651
O53      0.44077   0.12938   0.93679
O54      0.87447   0.31075   0.93652
O55      0.44190   0.31320   0.06653
O56      0.86486   0.55652   0.05992
O57      0.69070   0.13107   0.06182
O58      0.55769   0.69057   0.06288
O59      0.12908   0.43920   0.06560
O60      0.30496   0.86892   0.06664
O61      0.72823   0.45476  -0.00562
O62      0.57182   0.42898   0.00294
O63     -0.42683   0.14238  -0.00264
O64     -0.45928   0.26892   0.00361
O65     -0.13867  -0.57086  -0.00110
O66     -0.26765  -0.72784  -0.00181
O67     -0.72943  -0.45801   0.00147
O68     -0.57149  -0.43053   0.00050
O69      0.42626  -0.14191   0.00403
O70      0.45525  -0.27226  -0.00254
O71      0.14003   0.56932   0.00104
O72      0.26820   0.73006  -0.00032
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD3001602 SiO2            R =  0.0124  191
#   2
#  24 12
#    4   7  11  16  20  24  27  31  35  38
#    4   8  12  15  18  23  28  32  35  38
#
#_framework_density    6.19
#
