data_PCOD1020003
_publ_section_title
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Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD1020003 R =  0.0189
Probable space group: P 42 N M                            
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   52
_cell_length_a         38.9230
_cell_length_b         38.9230
_cell_length_c          2.7130
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4110.20
_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      0.15994   0.15997   0.59702
Si2      0.83850   0.84063   0.60936
Si3      0.34103   0.66294   0.12508
Si4      0.66137   0.33973   0.12841
Si5      0.22107   0.11816  -0.36269
Si6     -0.22295  -0.11801  -0.35868
Si7      0.38438   0.72452   0.15260
Si8      0.61653   0.27896   0.14524
Si9      0.72154   0.38245   0.14877
Si10      0.27458   0.62444   0.13838
Si11     -0.11676  -0.22037  -0.35289
Si12      0.11467   0.22029  -0.38204
Si13      0.80304   0.37074   0.15452
Si14     -0.80490  -0.36893   0.13615
Si15      0.13132   1.30076   0.61991
Si16      0.86793  -0.30142   0.64938
Si17      1.30194   0.13238   0.68198
Si18     -0.30335   0.86482   0.66505
Si19     -0.36939  -0.80224   0.15410
Si20      0.36261   0.80353   0.17739
Si21      0.20403   1.32724   0.59602
Si22     -0.20537  -1.32922   0.59058
Si23     -0.82731   0.70902   1.11202
Si24      1.82661   0.29411   1.13488
Si25      0.70597  -0.82790   1.14200
Si26      0.29194   1.82859   1.15109
Si27     -1.33051  -0.20719   0.64583
Si28      1.32930   0.20582   0.65942
Si29      1.40841   0.19007   0.59271
Si30     -1.40860  -0.18911   0.58936
Si31      0.30931   1.90579   1.08407
Si32      0.69041  -0.90827   1.09845
Si33      1.90752   0.30874   1.07232
Si34     -0.90515   0.69814   1.07478
Si35     -0.19079  -1.40840   0.55920
Si36      0.18769   1.40564   0.54725
Si37     -1.42706  -0.26955   0.57986
Si38      1.42544   0.27048   0.56341
Si39      0.77061  -0.92607   1.09195
Si40      0.22883   1.92424   1.06171
Si41     -0.92937   0.77206   1.06865
Si42      1.92538   0.22879   1.04768
Si43      0.26828   1.42414   0.56145
Si44     -0.27153  -1.42493   0.57213
Si45      0.33129   1.38316   0.56923
Si46     -0.33333  -1.38415   0.56555
Si47     -0.88582   0.82974   1.09952
Si48      1.88392   0.16842   1.04551
Si49      0.83130  -0.88453   1.07256
Si50      0.16532   1.88346   1.07124
Si51     -1.38607  -0.33220   0.57604
Si52      1.38317   0.33115   0.57004
O1      0.14480   0.14344   1.09796
O2      0.20107   0.15449   0.61499
O3      0.15113   0.20055   0.60828
O4      0.85347   0.85725   1.11055
O5      0.79723   0.84570   0.62484
O6      0.84712   0.80007   0.62666
O7      0.34851   0.70381   0.13861
O8      0.29997   0.65714   0.13326
O9      0.35677   0.64687   0.62549
O10      0.65275   0.29914   0.13855
O11      0.70249   0.34559   0.13754
O12      0.64615   0.35629   0.62930
O13      0.21051   0.09831   0.13751
O14      0.26197   0.12223  -0.34051
O15     -0.21244  -0.09806   0.14163
O16     -0.26389  -0.12295  -0.34428
O17      0.37836   0.76530   0.16629
O18      0.40440   0.71426   0.65302
O19      0.59655   0.28948   0.64580
O20      0.62143   0.23804   0.14970
O21      0.76269   0.37961   0.15350
O22      0.71025   0.40214   0.64779
O23      0.28067   0.60285   0.63821
O24      0.23570   0.63864   0.13672
O25     -0.09662  -0.21042   0.14542
O26     -0.12238  -0.26132  -0.35252
O27      0.09467   0.20972   0.11706
O28      0.11903   0.26132  -0.38498
O29      0.82017   0.38508   0.65425
O30      0.80487   0.32934   0.14514
O31     -0.81479  -0.38902   0.63526
O32     -0.82375  -0.33215   0.12162
O33      0.17287   1.29991   0.60830
O34      0.11837   1.31901   1.11999
O35      0.88204  -0.31888   1.14953
O36      0.82654  -0.30285   0.62256
O37      1.30291   0.17384   0.67101
O38      1.31961   0.11868   1.18110
O39     -0.32157   0.87773   1.16374
O40     -0.30249   0.82337   0.65659
O41     -0.38367  -0.81942   0.65307
O42     -0.32795  -0.80416   0.14838
O43      0.37374   0.82279   0.67680
O44      0.32130   0.79927   0.16555
O45      0.18563   1.36432   0.56996
O46      0.22591   1.32285   1.09613
O47     -0.18879  -1.36711   0.57260
O48     -0.22711  -1.32392   1.09069
O49     -0.86804   0.71618   1.09076
O50     -0.81082   0.72404   1.61079
O51      1.86637   0.30550   1.10533
O52      1.81814   0.27340   1.63429
O53      0.69228  -0.86695   1.11977
O54      0.72732  -0.82112   1.64092
O55      0.31220   1.86461   1.11723
O56      0.26984   1.82544   1.64954
O57     -1.36730  -0.18823   0.61973
O58     -1.32665  -0.22915   1.14496
O59      1.36714   0.18916   0.62530
O60      1.32414   0.22756   1.15845
O61      1.42022   0.22959   0.57803
O62      1.42193   0.17218   1.09348
O63     -1.41970  -0.22890   0.58292
O64     -1.42231  -0.17140   1.08954
O65      0.26910   1.91515   1.07018
O66      0.32635   1.92031   1.58507
O67      0.72954  -0.92172   1.09048
O68      0.67175  -0.92068   1.59933
O69      1.92201   0.26998   1.05817
O70      1.91949   0.32751   1.57351
O71     -0.93077   0.73076   1.07280
O72     -0.91011   0.67627   1.57638
O73     -0.23076  -1.41875   0.56504
O74     -0.17336  -1.42254   1.05950
O75      0.22779   1.41580   0.55491
O76      0.17031   1.41967   1.04723
O77     -1.39136  -0.29104   0.57607
O78     -1.44751  -0.27896   1.08028
O79      1.38872   0.29010   0.56642
O80      1.44524   0.28105   1.06339
O81      0.79006  -0.88934   1.07896
O82      0.78135  -0.94601   1.59201
O83      0.20654   1.88906   1.06872
O84      0.22003   1.94490   1.56228
O85     -0.89116   0.78852   1.08524
O86     -0.94802   0.78465   1.57066
O87      1.88841   0.20972   1.04684
O88      1.94492   0.21756   1.54752
O89      0.29015   1.38880   0.57023
O90      0.27743   1.44466   1.06218
O91     -0.29211  -1.38884   0.56817
O92     -0.28147  -1.44510   1.07236
O93      0.34596   1.40032   1.06868
O94      0.34345   1.34343   0.57005
O95     -0.34757  -1.40157   1.06544
O96     -0.34637  -1.34469   0.56955
O97     -0.90334   0.84403   1.59817
O98     -0.84662   0.84363   1.08676
O99      1.90169   0.15444   1.54592
O100      1.84467   0.15482   1.05971
O101      0.84552  -0.90209   1.57229
O102      0.15059   1.90054   1.57197
O103     -1.40341  -0.34679   1.07601
O104      1.40020   0.34593   1.07015
#
#_symmetry_space_group_name_H-M  P 42 N M                            
#_symmetry_Int_Tables_number  102
#
#   Starting Wyckoff positions:
#
#    1     4c     0.1538   0.1538   0.5587
#    2     8d     0.2284   0.1250  -0.3271
#    3     8d     0.8052   0.3750   0.1745
#    4     8d     0.2149   1.3261   0.6553
#    5     8d     1.4095   0.1783   0.5211
#    6     8d    -1.4406  -0.2632   0.6167
#    7     8d     0.3352   1.3978   0.5655
#
#   Coordination Sequence :
#
# PCOD1020003 SiO2            R =  0.0189  102
#   1
#  52
#    4   8  12  16   0   0   0   0   0   0
#
#_framework_density   12.65
#
