data_PCOD3109269
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3109269 R =  0.0094
Probable space group: P -4 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   29
_cell_length_a         10.0099
_cell_length_b         10.0099
_cell_length_c         29.5577
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2961.64
_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      0.50803   0.49917   0.50051
Si2      0.40213   0.39705   0.58611
Si3     -0.39162  -0.39677   0.58756
Si4      0.39775  -0.39456  -0.58481
Si5     -0.39346   0.40066  -0.58723
Si6     -0.46026   0.14457  -0.64225
Si7      0.47230  -0.14182  -0.63863
Si8      0.15181   0.47939   0.63854
Si9     -0.13494  -0.45659   0.64311
Si10      0.47274   0.14300   0.64088
Si11     -0.46143  -0.14023   0.64049
Si12     -0.13951   0.46029  -0.64314
Si13      0.14803  -0.46965  -0.64204
Si14     -0.61163   0.16962  -0.72687
Si15      0.61715  -0.17492  -0.72339
Si16      0.18495   0.61881   0.72540
Si17     -0.16817  -0.61087   0.72581
Si18      0.62172   0.17733   0.72435
Si19     -0.60575  -0.16605   0.72690
Si20     -0.17449   0.61104  -0.72695
Si21      0.17951  -0.61560  -0.72623
Si22     -0.10487  -0.32808   0.73198
Si23      0.12894   0.33286   0.72271
Si24     -0.32515   0.11939  -0.72923
Si25      0.33249  -0.12226  -0.72569
Si26      0.11733  -0.33181  -0.72850
Si27     -0.11746   0.32679  -0.73038
Si28      0.33832   0.11908   0.72947
Si29     -0.31933  -0.12155   0.72631
O1      0.42010   0.40145   0.53197
O2      0.60022   0.58941   0.53316
O3      0.41066   0.58852   0.46932
O4      0.59932   0.41011   0.46724
O5      0.25871   0.45915   0.59849
O6      0.42094   0.24606   0.60317
O7      0.51643   0.48777   0.60933
O8     -0.24028  -0.41508   0.60450
O9     -0.45008  -0.25354   0.60228
O10      0.43824  -0.24426  -0.59852
O11      0.25047  -0.43363  -0.60198
O12      0.50419  -0.49278  -0.60879
O13     -0.43672   0.25378  -0.60328
O14     -0.24420   0.43611  -0.60280
O15     -0.58821   0.18139  -0.67298
O16     -0.33164   0.13924  -0.67496
O17     -0.48860   0.00241  -0.61844
O18      0.59623  -0.19022  -0.66962
O19      0.34354  -0.12952  -0.67131
O20      0.18741   0.60426   0.67097
O21      0.15040   0.34476   0.66885
O22      0.00378   0.50323   0.61901
O23     -0.18812  -0.58163   0.67246
O24     -0.11333  -0.33308   0.67727
O25      0.59525   0.19941   0.67090
O26      0.35002   0.11434   0.67490
O27      0.52209   0.00556   0.61786
O28     -0.58958  -0.16452   0.67261
O29     -0.33030  -0.14597   0.67248
O30     -0.17947   0.58952  -0.67281
O31     -0.13803   0.33189  -0.67605
O32      0.00538   0.48733  -0.62123
O33      0.19810  -0.59373  -0.67253
O34      0.12818  -0.34106  -0.67403
O35     -0.46564   0.16800  -0.75028
O36     -0.68794   0.03257  -0.73883
O37     -0.69754   0.29573  -0.74424
O38      0.47125  -0.17528  -0.74672
O39      0.69297  -0.03888  -0.73720
O40      0.69902  -0.30165  -0.74254
O41      0.18382   0.46887   0.74549
O42      0.05131   0.69224   0.74303
O43      0.31383   0.70159   0.74188
O44     -0.16096  -0.46798   0.75115
O45     -0.02752  -0.68654   0.73323
O46     -0.28983  -0.70136   0.74383
O47      0.47779   0.17646   0.74889
O48      0.69582   0.03702   0.73402
O49     -0.45798  -0.17076   0.74869
O50     -0.68138  -0.03412   0.74509
O51     -0.17291   0.46585  -0.75063
O52     -0.03800   0.68595  -0.74113
O53      0.17589  -0.46904  -0.74916
O54      0.04078  -0.68920  -0.73845
O55     -0.19558  -0.20355   0.74750
O56      0.21297   0.20995   0.74339
O57     -0.20166   0.20234  -0.74985
O58      0.20811  -0.20774  -0.74431
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD3109269 SiO2            R =  0.0094  111
#   4
#   1  4  8 16
#    4   8  24  24  36  56  56  56  88  88
#    4  10  16  28  38  46  61  67  76  92
#    4   8  14  22  37  50  56  69  79  86
#    4   8  14  21  29  46  59  67  82  89
#
#_framework_density    9.79
#
