data_PCOD3010545
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3010545 R =  0.0128
Probable space group: C 2/M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   32
_cell_length_a          5.2533
_cell_length_b         26.9473
_cell_length_c         23.6710
_cell_angle_alpha     90.000
_cell_angle_beta     101.736
_cell_angle_gamma     90.000
_cell_volume          3280.90
_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      0.24412   0.22491  -0.00744
Si2      0.75062   0.22508  -0.00415
Si3      0.72136   0.77800   0.00479
Si4      0.22137   0.77808   0.00225
Si5      0.62550   0.23178  -0.12827
Si6     -0.62803   0.22888   0.12107
Si7     -0.64671  -0.23021   0.12575
Si8      0.60120  -0.22654  -0.12424
Si9      1.10601   0.72907  -0.12147
Si10     -0.14924   0.72604   0.12548
Si11     -0.12619   0.27361   0.11973
Si12      1.11976   0.27587  -0.12878
Si13     -0.14012   0.61183   0.10912
Si14      0.17278   0.61499  -0.10585
Si15      0.13857  -0.61038  -0.11489
Si16     -0.16216  -0.61271   0.10217
Si17      0.35669   1.11330   0.10618
Si18      0.64480   1.11528  -0.10994
Si19      0.64441  -0.11139  -0.10852
Si20      0.34075  -0.11406   0.10583
Si21     -0.00652  -0.58392  -0.00545
Si22      0.01849   0.58555   0.00135
Si23      0.48932  -0.08275  -0.00120
Si24      0.50109   1.08450  -0.00197
Si25      0.16786  -0.05270  -0.11044
Si26     -0.18008  -0.05600   0.10914
Si27     -0.16845   0.05442   0.10683
Si28      0.16724   0.05758  -0.11214
Si29      0.66370   0.44723  -0.11460
Si30      0.31275   0.44495   0.10482
Si31      0.33698   0.55456   0.11169
Si32      0.69482   0.55737  -0.10897
O1      0.49608   0.19085  -0.00830
O2      0.30875   0.24962   0.05579
O3     -0.00404   0.18960  -0.00706
O4      0.18304   0.26289  -0.06079
O5      0.69488   0.25530  -0.06423
O6      0.81251   0.25969   0.05213
O7      0.47310   0.81303   0.00589
O8      0.97335   0.81238   0.00570
O9      0.77561   0.73950   0.05775
O10      0.65688   0.75336  -0.05857
O11      0.16639   0.74344  -0.05411
O12      0.28624   0.74667   0.06151
O13      0.84089   0.25449  -0.16075
O14      0.33819   0.25009  -0.15825
O15      0.63907   0.17229  -0.13032
O16     -0.33907   0.24706   0.15013
O17     -0.84212   0.25459   0.15172
O18     -0.64528   0.16980   0.12835
O19     -0.64343  -0.17071   0.12771
O20     -0.36835  -0.25170   0.15732
O21     -0.87405  -0.25024   0.15638
O22      0.63657  -0.16781  -0.13089
O23      0.81545  -0.25481  -0.15280
O24      0.30842  -0.24239  -0.15335
O25      1.14249   0.67060  -0.13108
O26     -0.13702   0.66698   0.13517
O27     -0.14546   0.33242   0.12964
O28      1.12943   0.33445  -0.14078
O29     -0.13977   0.61646   0.04118
O30      0.12526   0.58401   0.13944
O31     -0.38736   0.58250   0.12245
O32      0.17056   0.61840  -0.03779
O33      0.43643   0.59068  -0.11742
O34     -0.08038   0.58348  -0.13608
O35      0.14532  -0.61508  -0.04641
O36      0.38986  -0.58146  -0.12688
O37     -0.12398  -0.58116  -0.14342
O38     -0.15150  -0.61794   0.03465
O39      0.09501  -0.58261   0.13255
O40     -0.42232  -0.58640   0.11253
O41      0.35332   1.11753   0.03786
O42      0.10523   1.08313   0.11620
O43      0.62282   1.08510   0.13465
O44      0.65484   1.11687  -0.04132
O45      0.38032   1.08708  -0.13961
O46      0.89608   1.08728  -0.12317
O47      0.64424  -0.11508  -0.04037
O48      0.38074  -0.08264  -0.13776
O49      0.89754  -0.08283  -0.11996
O50      0.33459  -0.11587   0.03730
O51      0.08560  -0.08731   0.11906
O52      0.60063  -0.08435   0.13587
O53      0.19662  -0.54858   0.03660
O54     -0.22460  -0.55063  -0.04593
O55      0.22831   0.55103   0.04282
O56     -0.18722   0.55067  -0.04087
O57      0.28272  -0.04731  -0.04211
O58      0.70513  -0.04988   0.04083
O59      0.28302   1.05198  -0.04386
O60      0.70831   1.04906   0.03877
O61      0.12592   0.00207  -0.13802
O62     -0.13073  -0.00049   0.13467
O63      0.62831   0.50350  -0.13785
O64      0.37069   0.49844   0.13536
#
#_symmetry_space_group_name_H-M  C 2/M
#_symmetry_Int_Tables_number   12
#
#   Coordination Sequence :
#
# PCOD3010545 SiO2            R =  0.0128   12
#   5
#   4  8  8  4  8
#    4   8  16  22  32  36  48   0   0   0
#    4  10  19  27  36  42  53   0   0   0
#    4  10  20  27  35  46  51   0   0   0
#    4   8  21  24  38  40  54   0   0   0
#    4  10  19  29  37  43  51   0   0   0
#
#_framework_density    9.75
#
