data_PCOD3002076
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002076 R =  0.0185
Probable space group: P -3 M 1
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   39
_cell_length_a         13.5943
_cell_length_b         13.5943
_cell_length_c         27.1038
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4337.84
_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      0.51116   0.02451   0.49921
Si2     -0.00005   0.49011   0.50015
Si3      0.48493   0.51410   0.50315
Si4      0.31608  -0.09220   0.43168
Si5      0.08151   0.38974   0.42807
Si6     -0.40345  -0.27327   0.43842
Si7     -0.09063   0.30399  -0.42672
Si8      0.40493   0.13473  -0.43684
Si9     -0.32080  -0.40926  -0.42961
Si10     -0.30408   0.09670  -0.42636
Si11     -0.09874  -0.40718  -0.43259
Si12      0.38166   0.33893  -0.42469
Si13      0.10363  -0.31294   0.43246
Si14     -0.38215  -0.04671   0.42685
Si15      0.29433   0.39664   0.43142
Si16     -0.33891  -0.46197  -0.32413
Si17      0.45150   0.12981  -0.33065
Si18     -0.12521   0.34378  -0.32235
Si19     -0.45723  -0.32725   0.33245
Si20      0.12185   0.46306   0.32395
Si21      0.33587  -0.12087   0.32518
Si22      0.33532   0.46209   0.32737
Si23     -0.45745  -0.11260   0.32424
Si24      0.12637  -0.33031   0.32569
Si25      0.45091   0.34762  -0.32131
Si26     -0.11825  -0.45053  -0.32604
Si27     -0.33856   0.13262  -0.32243
Si28      0.23112   0.00083   0.36361
Si29      0.00619   0.22689   0.34714
Si30     -0.22674  -0.22350   0.36521
Si31     -0.01449   0.21694  -0.34537
Si32      0.22570   0.01163  -0.36349
Si33     -0.23997  -0.23265  -0.35966
Si34     -0.23374  -0.00098  -0.34672
Si35     -0.00584  -0.22592  -0.36525
Si36      0.22085   0.23441  -0.34602
Si37      0.00212  -0.23101   0.36688
Si38     -0.22120   0.00318   0.34868
Si39      0.22700   0.22831   0.35232
O1      0.39618  -0.08099   0.47749
O2      0.59626   0.04678   0.45379
O3      0.46723   0.10746   0.51893
O4      0.58151   0.01167   0.54400
O5     -0.01511   0.40664   0.45497
O6      0.09825   0.60912   0.47824
O7      0.00521   0.41549   0.54506
O8     -0.08942   0.52543   0.52046
O9      0.40925   0.42679   0.46037
O10      0.40307   0.45553   0.55009
O11      0.52971   0.64052   0.48315
O12      0.60010   0.52289   0.52395
O13      0.19105  -0.18495   0.45027
O14      0.34699  -0.14090   0.38328
O15      0.30446   0.01434   0.41304
O16      0.19032   0.40213   0.45767
O17      0.13162   0.48003   0.38317
O18      0.01487   0.26382   0.40400
O19     -0.38952  -0.15313   0.45613
O20     -0.48414  -0.32341   0.39026
O21     -0.28204  -0.25408   0.42000
O22     -0.20165   0.20513  -0.45431
O23     -0.13664   0.34767  -0.38140
O24     -0.02512   0.24411  -0.40225
O25      0.39684   0.24465  -0.45415
O26      0.48338   0.16192  -0.38801
O27      0.28026   0.03865  -0.41838
O28     -0.19505  -0.37646  -0.44756
O29     -0.35508  -0.49231  -0.38225
O30     -0.31022  -0.29219  -0.40983
O31     -0.34021   0.14964  -0.38123
O32     -0.25319   0.02184  -0.40336
O33     -0.13876  -0.48532  -0.38378
O34      0.00491  -0.28588  -0.41536
O35      0.47058   0.37148  -0.37949
O36      0.25540   0.27967  -0.40183
O37      0.15190  -0.34043   0.38318
O38     -0.00539  -0.30396   0.41569
O39     -0.47327  -0.10635   0.38290
O40     -0.25635   0.02168   0.40322
O41      0.33310   0.48415   0.38561
O42      0.24342   0.27036   0.40886
O43     -0.23928  -0.48129  -0.30276
O44     -0.29726  -0.32900  -0.31753
O45     -0.45509  -0.53850  -0.29433
O46      0.46338   0.24112  -0.30406
O47      0.32412   0.02306  -0.32654
O48      0.53599   0.09638  -0.30329
O49     -0.24599   0.25244  -0.29901
O50     -0.03785   0.29938  -0.31061
O51     -0.07752   0.46931  -0.30010
O52     -0.48287  -0.23597   0.30628
O53     -0.32744  -0.29813   0.32653
O54     -0.53936  -0.44905   0.30762
O55      0.24119   0.48481   0.30211
O56      0.02860   0.33281   0.31268
O57      0.08417   0.54816   0.30034
O58      0.24353  -0.23861   0.30008
O59      0.28960  -0.03305   0.31983
O60      0.45707  -0.07774   0.29882
O61      0.31069   0.33457   0.31827
O62     -0.32562  -0.02674   0.31182
O63      0.03397  -0.28917   0.32222
O64      0.32255   0.31629  -0.30923
O65     -0.02926  -0.31635  -0.32166
O66     -0.31023   0.03220  -0.31277
O67      0.10156  -0.09984   0.37119
O68      0.24532   0.12123   0.34846
O69     -0.11554   0.12274   0.33190
O70      0.09905   0.18986   0.33557
O71     -0.12081  -0.24394   0.35856
O72     -0.18630  -0.09331   0.35159
O73     -0.10269   0.08590  -0.33308
O74      0.11048   0.24162  -0.33133
O75      0.11442  -0.11152  -0.35812
O76      0.19404   0.10524  -0.34547
O77     -0.25681  -0.12860  -0.34282
O78     -0.10959  -0.20058  -0.36730
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Coordination Sequence :
#
# PCOD3002076 SiO2            R =  0.0185  164
#   4
#   3 12 12 12
#    4  12  16  28  36  36  54  56  60  80
#    4   8  17  25  32  42  46  58  65  71
#    4   8  13  23  34  45  51  60  67  77
#    4   8  14  24  37  47  54  60  68  74
#
#_framework_density    8.99
#
