data_PCOD3100471
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3100471 R =  0.0178
Probable space group: P -4 2 M
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   20
_cell_length_a          9.6080
_cell_length_b          9.6080
_cell_length_c         24.6719
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2277.54
_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      0.00686   0.50696   0.37015
Si2      0.51130  -0.00445   0.62418
Si3      0.01235   0.49519   0.62537
Si4      0.49816   0.00335   0.37022
Si5      0.19671   0.59740   0.44766
Si6     -0.17892  -0.59784   0.44540
Si7      0.60493  -0.19762  -0.45065
Si8     -0.58199   0.18554  -0.45350
Si9     -0.17761   0.59241  -0.45121
Si10      0.20226  -0.59907  -0.45119
Si11     -0.59418  -0.18579   0.44859
Si12      0.60696   0.18869   0.44376
Si13      0.30194  -0.51422  -0.34876
Si14     -0.27599   0.50743  -0.34736
Si15     -0.50554  -0.28577   0.34478
Si16      0.51342   0.29140   0.34262
Si17     -0.28472  -0.50642   0.34377
Si18      0.29563   0.51316   0.34343
Si19      0.51853  -0.29372  -0.34765
Si20     -0.49245   0.28577  -0.35144
O1      0.05930   0.62611   0.41139
O2      0.13624   0.47380   0.33065
O3     -0.04173   0.37936   0.40854
O4     -0.12601   0.53848   0.33214
O5      0.63558  -0.06042   0.58570
O6      0.47522  -0.13432   0.66315
O7      0.39111   0.04844   0.58322
O8      0.54891   0.12692   0.66210
O9     -0.04003   0.61796   0.58540
O10     -0.11749   0.46364   0.66477
O11      0.06515   0.37241   0.58549
O12      0.14327   0.52798   0.66409
O13      0.62977   0.05197   0.40663
O14      0.46618   0.13353   0.33109
O15      0.38082  -0.04708   0.41278
O16      0.53232  -0.12664   0.33100
O17      0.30771   0.51951   0.40874
O18      0.26209   0.74315   0.46750
O19      0.16165   0.49634   0.49762
O20     -0.29354  -0.51643   0.40921
O21     -0.24660  -0.74515   0.46235
O22     -0.14160  -0.50497   0.49769
O23      0.52465  -0.30945  -0.41293
O24      0.75078  -0.26391  -0.46996
O25      0.50643  -0.15519  -0.50069
O26     -0.49706   0.29633  -0.41681
O27     -0.48836   0.14674  -0.50519
O28     -0.72735   0.25684  -0.47047
O29     -0.28832   0.51268  -0.41279
O30      0.31336  -0.51545  -0.41424
O31     -0.51472  -0.29656   0.41001
O32      0.52329   0.30238   0.40796
O33      0.40090  -0.39540  -0.32367
O34      0.35735  -0.66451  -0.32901
O35     -0.37653   0.38604  -0.32546
O36     -0.33169   0.65558  -0.32538
O37     -0.38535  -0.38549   0.32178
O38     -0.65294  -0.33805   0.32079
O39      0.39486   0.39333   0.31956
O40      0.66225   0.34532   0.32056
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD3100471 SiO2            R =  0.0178  111
#   3
#   4  8  8
#    4   8  15  22  28  40  46  46  54  66
#    4   9  15  21  28  35  43  49  54  63
#    4   8  14  22  31  40  45  49  57  65
#
#_framework_density    8.78
#