data_PCOD3100607
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3100607 R =  0.0165
Probable space group: P -4 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a          9.6829
_cell_length_b          9.6829
_cell_length_c         27.6550
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2592.88
_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      0.21556  -0.00229   0.00121
Si2      0.78892  -0.00225   0.00310
Si3      0.00298   0.77865   0.00089
Si4      0.00196   0.21154   0.00202
Si5      0.12153  -0.32998  -0.09517
Si6     -0.12058   0.31785  -0.09373
Si7     -0.33055  -0.12014   0.09605
Si8      0.32080   0.11676   0.09791
Si9     -0.11776  -0.32809   0.09554
Si10      0.12603   0.33045   0.09459
Si11      0.32494  -0.12202  -0.09422
Si12     -0.31664   0.11921  -0.09374
Si13      0.00248   0.49151  -0.16221
Si14      0.49636  -0.00370   0.16628
Si15      0.00051   0.50371   0.16344
Si16      0.50231  -0.00026  -0.16118
Si17     -0.28096  -0.50290   0.15731
Si18      0.28402   0.49463   0.16149
Si19     -0.49234   0.28175  -0.15577
Si20      0.50156  -0.28157  -0.15625
Si21      0.28523  -0.49924  -0.15680
Si22     -0.28088   0.49319  -0.15787
Si23      0.49532   0.27695   0.16061
Si24     -0.49612  -0.28246   0.15958
O1      0.11833   0.11474  -0.02257
O2      0.31052   0.06681   0.04258
O3      0.31330  -0.07232  -0.03908
O4      0.11933  -0.12204   0.02388
O5      0.89002   0.11105   0.02723
O6      0.68097  -0.06709   0.04117
O7      0.69948   0.07510  -0.03807
O8      0.88141  -0.12426  -0.02005
O9      0.07225   0.68274  -0.03995
O10     -0.06299   0.67739   0.04092
O11     -0.07762   0.30332  -0.03791
O12      0.07885   0.31452   0.03918
O13      0.17875  -0.18195  -0.11269
O14      0.24020  -0.44412  -0.10378
O15     -0.00738  -0.37086  -0.12893
O16     -0.16854   0.16879  -0.11391
O17      0.01204   0.36207  -0.12562
O18     -0.23900   0.43082  -0.10548
O19     -0.18229  -0.18147   0.11140
O20     -0.44691  -0.23617   0.10607
O21     -0.37099   0.00699   0.13072
O22      0.17453   0.18095   0.11400
O23      0.35937  -0.01106   0.13277
O24      0.43750   0.23251   0.10797
O25     -0.23163  -0.44738   0.10501
O26      0.00989  -0.35684   0.13153
O27     -0.00707   0.37540   0.12604
O28      0.24407   0.44195   0.10748
O29      0.36543   0.00777  -0.12794
O30      0.44357  -0.23671  -0.10357
O31     -0.42806   0.24006  -0.10380
O32     -0.36695  -0.01148  -0.12514
O33     -0.14248   0.49054  -0.19064
O34      0.14811   0.49441  -0.19017
O35      0.49830   0.14112   0.19484
O36      0.50332  -0.14841   0.19453
O37      0.14327   0.49516   0.19299
O38     -0.14490   0.49683   0.19146
O39      0.50290  -0.14455  -0.18992
O40      0.50495   0.14495  -0.18936
O41     -0.38668  -0.39237   0.18043
O42     -0.35470  -0.65176   0.15516
O43      0.39124   0.38691   0.18485
O44      0.35393   0.64554   0.15839
O45     -0.39188   0.39070  -0.18225
O46     -0.64279   0.35134  -0.15159
O47      0.39368  -0.39044  -0.17921
O48      0.65032  -0.35606  -0.15307
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD3100607 SiO2            R =  0.0165  111
#   4
#   4  8  4  8
#    4   9  16  25  34  42  52  59  63  76
#    4   8  15  25  35  44  49  57  71  76
#    4   8  14  23  36  44  54  58  70  76
#    4   8  14  25  37  46  55  62  66  74
#
#_framework_density    9.26