data_PCOD3003940
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003940 R =  0.0166
Probable space group: C M M A
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a         15.9559
_cell_length_b         26.8515
_cell_length_c          8.7992
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3769.94
_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     -0.00213   0.25340   0.37534
Si2      0.00137   0.75185   0.62064
Si3      0.50239   0.74945   0.38123
Si4      0.49857   0.25241   0.61806
Si5     -0.00314   0.20081   0.08632
Si6     -0.00091   0.31166   0.09475
Si7      0.00067   0.69486  -0.09705
Si8      0.00345  -0.19381  -0.09380
Si9      0.50174   0.69397   0.09681
Si10      0.50376  -0.19495   0.09638
Si11      0.49788   0.19434  -0.10178
Si12      0.50036   0.30477  -0.09179
Si13      0.17480   0.25327   0.37508
Si14     -0.18011   0.25208   0.37166
Si15     -0.17492  -0.24777  -0.37368
Si16      0.17908  -0.25259  -0.37175
Si17      0.67994  -0.25143   0.37462
Si18      0.32455  -0.24969   0.37676
Si19      0.31980   0.25543  -0.37266
Si20      0.67518   0.25168  -0.37489
Si21     -0.17415   0.30884   0.08670
Si22      0.17071   0.19918   0.08452
Si23      0.17515   0.80262  -0.08234
Si24     -0.17009  -0.30364  -0.08616
Si25      0.17429  -0.30780  -0.08462
Si26     -0.16999   0.80702  -0.08437
Si27     -0.17584   0.19832   0.08232
Si28      0.17238   0.31026   0.08919
Si29      0.33113   0.80344   0.08596
Si30      0.67576  -0.30444   0.08418
Si31      0.67268   0.30583  -0.08417
Si32      0.32481   0.19705  -0.08861
Si33      0.67022   0.19521  -0.08836
Si34      0.32817   0.30773  -0.07882
Si35      0.32844  -0.30725   0.08929
Si36      0.67666   0.80649   0.08943
O1     -0.00343   0.20474   0.26918
O2      0.00011   0.30393   0.27641
O3      0.08590   0.25174   0.46408
O4     -0.09118   0.25303   0.46046
O5     -0.00286   0.70185   0.72127
O6      0.00560   0.80141   0.72380
O7     -0.08719   0.75432   0.53429
O8      0.09078   0.74813   0.53726
O9      0.50234   0.69966   0.27905
O10      0.50317   0.79919   0.27869
O11      0.59164   0.74822   0.46523
O12      0.41320   0.75018   0.46620
O13      0.49881   0.20157   0.71640
O14      0.50094   0.30100   0.72544
O15      0.40837   0.25480   0.53741
O16      0.58746   0.25259   0.53270
O17     -0.00262   0.25670   0.01971
O18      0.08263   0.17257   0.04419
O19     -0.08771   0.17161   0.04251
O20     -0.08807   0.33848   0.05340
O21      0.08558   0.33880   0.05062
O22      0.00183   0.75028  -0.02549
O23     -0.08438   0.66702  -0.04709
O24      0.08528   0.66540  -0.05445
O25      0.08982  -0.16759  -0.04415
O26     -0.08209  -0.16538  -0.04995
O27      0.50221   0.74950   0.02574
O28      0.58839   0.66721   0.04875
O29      0.41640   0.66506   0.05453
O30      0.41764  -0.16735   0.05158
O31      0.58868  -0.16626   0.05294
O32      0.49816   0.24892  -0.02473
O33      0.41111   0.16714  -0.05795
O34      0.58327   0.16635  -0.05529
O35      0.58527   0.33319  -0.04353
O36      0.41677   0.33452  -0.04493
O37      0.18413   0.20523   0.26533
O38      0.18162   0.30247   0.27003
O39      0.24672   0.25519   0.50230
O40     -0.18905   0.30117   0.26611
O41     -0.18786   0.20388   0.26279
O42     -0.25138   0.25148   0.50043
O43     -0.17976  -0.29681  -0.26747
O44     -0.18477  -0.19966  -0.26448
O45     -0.24791  -0.25030  -0.49855
O46      0.18905  -0.30097  -0.26462
O47      0.18564  -0.20427  -0.26328
O48      0.25183  -0.25042  -0.49742
O49      0.68954  -0.29922   0.26482
O50      0.68729  -0.20225   0.26948
O51      0.31650  -0.29844   0.26943
O52      0.31662  -0.20175   0.26666
O53      0.31100   0.20607  -0.26810
O54      0.31383   0.30291  -0.26020
O55      0.68337   0.29975  -0.26506
O56      0.68189   0.20274  -0.26884
O57     -0.16702   0.25382   0.01292
O58     -0.25189   0.33459  -0.00013
O59      0.16491   0.25510   0.01606
O60      0.24663   0.17170  -0.00255
O61      0.25367   0.82929  -0.00087
O62      0.16629   0.74736  -0.01146
O63     -0.24797  -0.33088  -0.00484
O64     -0.16237  -0.24846  -0.01339
O65      0.25068  -0.33376   0.00555
O66     -0.24641   0.83351   0.00450
O67     -0.25083   0.16993  -0.00431
O68      0.25242   0.33542   0.00850
O69      0.33885   0.74785   0.01684
O70      0.66837  -0.24867   0.01603
O71      0.66405   0.25024  -0.01501
O72      0.33574   0.25171  -0.01312
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Coordination Sequence :
#
# PCOD3003940 SiO2            R =  0.0166   67
#   4
#   4  8  8 16
#    4   6  10  16  18  20  26  34  34   0
#    4   6   8  14  21  22  25  32  35   0
#    4   8  11  15  19  22  26  30  34   0
#    4   7  10  15  20  23  25  30  35   0
#
#_framework_density    9.55
#
