data_PCOD3003372
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003372 R =  0.0186
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a         14.1188
_cell_length_b         14.1188
_cell_length_c         26.3224
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4544.15
_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      0.87975   0.33511   0.11128
Si2      0.66205   0.53730   0.10815
Si3      0.46137   0.11746   0.11092
Si4      0.12217   0.65488   0.10845
Si5      0.34693   0.46490   0.10642
Si6      0.54063   0.87266   0.10748
Si7      0.33629   0.87539   0.88891
Si8      0.53901   0.65947   0.88981
Si9      0.12731   0.45918   0.88726
Si10      0.66022   0.11821   0.88968
Si11      0.46686   0.33912   0.88918
Si12      0.87744   0.53694   0.88858
Si13      0.12766   0.66205   0.88937
Si14      0.33658   0.46052   0.88825
Si15      0.53929   0.88032   0.89021
Si16      0.87955   0.33984   0.88971
Si17      0.66731   0.54161   0.88785
Si18      0.46226   0.12335   0.88904
Si19      0.66415   0.12675   0.10783
Si20      0.46546   0.34089   0.10895
Si21      0.88599   0.53804   0.10801
Si22      0.34606   0.87982   0.10859
Si23      0.54854   0.66713   0.11076
Si24      0.12277   0.45975   0.10775
Si25      0.68250   0.11610   0.00199
Si26     -0.10573   0.57313  -0.00120
Si27     -0.56575  -0.68423  -0.00243
Si28     -0.68449  -0.11421   0.00097
Si29      0.11791  -0.57452  -0.00047
Si30      0.58748   0.69943  -0.00451
Si31      0.11543   0.68206  -0.00016
Si32      0.57078  -0.11612   0.00124
Si33     -0.68607  -0.56950  -0.00254
Si34     -0.11593  -0.69078  -0.00299
Si35     -0.57696   0.10946  -0.00001
Si36      0.69257   0.57383  -0.00026
O1      0.78542   0.21371   0.12724
O2      0.86155   0.42802   0.13820
O3      1.00277   0.36033   0.12212
O4      0.86761   0.35008   0.05116
O5      0.57595   0.42782   0.13839
O6      0.78591   0.56150   0.11403
O7      0.64216   0.63669   0.12381
O8      0.62396   0.51009   0.04921
O9      0.57177   0.13798   0.13940
O10      0.43852   0.21741   0.11877
O11      0.48434   0.10907   0.05112
O12      0.36322  -0.00286   0.12636
O13      0.22322   0.77805   0.11337
O14      0.14591   0.56878   0.13841
O15      0.10473   0.61266   0.04994
O16      0.00423   0.63661   0.12581
O17      0.36914   0.36698   0.12244
O18      0.43418   0.57556   0.13576
O19      0.22247   0.43639   0.11549
O20      0.38097   0.49367   0.04733
O21      0.43450   0.85815   0.13790
O22      0.57784   0.78843   0.12858
O23      0.63352   1.00006   0.10747
O24      0.49580   0.82994   0.05036
O25      0.21679   0.78289   0.86988
O26      0.43050   0.86166   0.86068
O27      0.36309   0.99981   0.88146
O28      0.34617   0.85056   0.94828
O29      0.43184   0.56792   0.85995
O30      0.56232   0.78155   0.87870
O31      0.64062   0.63949   0.88034
O32      0.50602   0.63528   0.94935
O33      0.14083   0.56819   0.86028
O34      0.21700   0.42892   0.86681
O35      0.00211   0.36197   0.88132
O36      0.15455   0.49034   0.94677
O37      0.78235   0.21687   0.87889
O38      0.57035   0.13781   0.86051
O39      0.64006  -0.00129   0.87436
O40      0.62530   0.11114   0.94876
O41      0.36828   0.36564   0.88627
O42      0.57255   0.43380   0.85963
O43      0.43657   0.21773   0.87087
O44      0.50838   0.34798   0.94740
O45      0.86407   0.43042   0.85888
O46      0.78738   0.56813   0.86971
O47      1.00271   0.63450   0.88380
O48      0.85114   0.50145   0.94790
O49      0.15537   0.65301   0.94835
O50      0.33858   0.50018   0.94629
O51      0.51287   0.88656   0.94952
O52      0.86723   0.36742   0.94833
O53      0.65849   0.50813   0.94718
O54      0.49375   0.14350   0.94881
O55      0.65450   0.16586   0.05084
O56      0.49348   0.37459   0.04961
O57      0.90208   0.51400   0.04929
O58      0.38783   0.89614   0.05003
O59      0.53048   0.66094   0.04995
O60      0.11881   0.49247   0.04898
O61      0.66391   0.00054   0.02148
O62      0.81107   0.17892  -0.00976
O63      0.00547   0.68281  -0.01535
O64     -0.18174   0.62225   0.01555
O65     -0.66732  -0.66904  -0.01741
O66     -0.62771  -0.81268   0.01022
O67     -0.68789  -0.00417  -0.01044
O68     -0.80815  -0.19422   0.01859
O69      0.00117  -0.68166  -0.00872
O70      0.18750  -0.63235   0.01417
O71      0.69387   0.68692  -0.00899
O72      0.64269   0.82843  -0.01335
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD3003372 SiO2            R =  0.0186  191
#   2
#  24 12
#    4   9  15  21  28  36  44  51  57  64
#    4   8  13  19  25  32  40  48  55  61
#
#_framework_density    7.92
#
