data_PCOD3000213
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000213 R =  0.0163
Probable space group: P 6/M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   30
_cell_length_a         14.8020
_cell_length_b         14.8020
_cell_length_c         23.7493
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4506.33
_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      0.90742   0.15501   0.49808
Si2      0.84054   0.74487   0.49801
Si3      0.24534   0.09095   0.50186
Si4      0.08920   0.84370   0.49700
Si5      0.15595   0.24889   0.49803
Si6      0.75678   0.90830   0.49671
Si7      0.79434   0.23720   0.56376
Si8     -0.22439   0.55481   0.56535
Si9     -0.55701  -0.79135   0.56362
Si10     -0.79421  -0.23648   0.55838
Si11      0.23924  -0.55488   0.55964
Si12      0.55989   0.80130   0.55796
Si13     -0.79438  -0.23616  -0.56642
Si14      0.23970  -0.55484  -0.56492
Si15      0.55996   0.80372  -0.56640
Si16      0.79052   0.23761  -0.56081
Si17     -0.23433   0.54378  -0.55874
Si18     -0.55901  -0.79201  -0.55990
Si19     -0.57597  -0.11728  -0.56757
Si20      0.12629  -0.45408  -0.56460
Si21      0.46793   0.57601  -0.56805
Si22      0.57166   0.12998  -0.56412
Si23     -0.11847   0.45045  -0.55772
Si24     -0.45557  -0.57023  -0.56297
Si25      0.57313   0.12630   0.56213
Si26     -0.11556   0.45172   0.56491
Si27     -0.44906  -0.56505   0.57191
Si28     -0.57699  -0.12123   0.55920
Si29      0.12961  -0.45276   0.55851
Si30      0.46590   0.57428   0.56680
O1      0.87285   0.19309   0.55385
O2      1.03114   0.19839   0.49849
O3      0.84708   0.02898   0.49667
O4      0.87225   0.19634   0.44405
O5      0.80233   0.82948   0.49816
O6      0.96616   0.80339   0.49436
O7      0.80567   0.67394   0.55466
O8      0.79009   0.66240   0.44645
O9      0.19003   0.16125   0.49846
O10      0.15785  -0.03094   0.50182
O11      0.32054   0.12612   0.55653
O12      0.32108   0.11833   0.44745
O13      0.11754   0.79580   0.55119
O14      0.12464   0.80540   0.44169
O15      0.20295   0.32369   0.55268
O16      0.20199   0.32351   0.44321
O17      0.68199   0.88436   0.55116
O18      0.68302   0.88309   0.44186
O19      0.68292   0.15341   0.59034
O20      0.84290   0.34427   0.59950
O21      0.76711   0.26288   0.50191
O22     -0.13517   0.53831   0.59440
O23     -0.33318   0.48096   0.59698
O24     -0.24136   0.49978   0.50435
O25     -0.53095  -0.68199   0.59174
O26     -0.50520  -0.76586   0.50163
O27     -0.49302  -0.83476   0.59856
O28     -0.68682  -0.14987   0.58756
O29     -0.83248  -0.34469   0.59180
O30     -0.76218  -0.25410   0.49597
O31      0.15400  -0.53427   0.59025
O32      0.34850  -0.48160   0.59080
O33      0.25289  -0.50561   0.49733
O34      0.53723   0.69359   0.58655
O35      0.50873   0.77614   0.49579
O36      0.49182   0.83957   0.59310
O37     -0.68694  -0.15372  -0.59699
O38     -0.84108  -0.34723  -0.59784
O39      0.15611  -0.53213  -0.59607
O40      0.35192  -0.48651  -0.59436
O41      0.53438   0.69294  -0.59205
O42      0.49725   0.84876  -0.60093
O43      0.68200   0.15400  -0.58979
O44      0.83524   0.34563  -0.59534
O45     -0.13922   0.53631  -0.58744
O46     -0.34244   0.46027  -0.58795
O47     -0.54643  -0.68371  -0.58247
O48     -0.48774  -0.82141  -0.59856
O49     -0.50953   0.00698  -0.56127
O50     -0.59629  -0.16499  -0.50458
O51      0.00369  -0.50985  -0.55174
O52      0.18184  -0.42663  -0.50336
O53      0.46604   0.56824  -0.50060
O54      0.52392   0.51528  -0.59293
O55      0.59292   0.17553  -0.50052
O56     -0.17166   0.42347  -0.49607
O57     -0.44851  -0.55767  -0.49567
O58      0.49767   0.00297   0.55512
O59      0.00566   0.49585   0.55156
O60     -0.48622  -0.48880   0.59799
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Coordination Sequence :
#
# PCOD3000213 SiO2            R =  0.0163  175
#   3
#   6 12 12
#    4  10  17  22  24  26  32  42  51  54
#    4   8  15  19  27  32  36  39  42  48
#    4   9  13  19  26  32  37  39  42  48
#
#_framework_density    6.66
#
