data_PCOD1940011
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD1940011 R =  0.0176
Probable space group: P 63/M M C                          
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   42
_cell_length_a         38.2172
_cell_length_b         38.2172
_cell_length_c          2.7139
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3432.70
_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      0.21430   0.42954   0.24826
Si2      0.57154   0.78735   0.24775
Si3      0.21425   0.78538   0.23697
Si4      0.79232   0.59058   0.75536
Si5      0.40540   0.20058   0.72550
Si6      0.78130   0.21635   0.74189
Si7      0.13019   0.41565   0.23936
Si8     -0.41382  -0.28206   0.24728
Si9      0.28066  -0.13123   0.23344
Si10     -0.13846  -0.41947  -0.24504
Si11      0.41627   0.28121  -0.26200
Si12     -0.28466   0.12748  -0.27532
Si13      0.41403   0.13021  -0.26923
Si14     -0.28501  -0.41496  -0.23195
Si15     -0.13241   0.28254  -0.24093
Si16     -0.41224  -0.12898   0.24277
Si17      0.28027   0.40981   0.25024
Si18      0.13080  -0.28335   0.22002
Si19      0.14573   0.50418   0.24777
Si20     -0.49875  -0.35714   0.27198
Si21      0.35408  -0.14339   0.23079
Si22     -0.14305  -0.50355  -0.24897
Si23      0.50108   0.35989  -0.24987
Si24     -0.35918   0.14406  -0.27687
Si25      0.49911   0.14120  -0.25450
Si26     -0.35905  -0.49866  -0.23846
Si27     -0.14586   0.35785  -0.24148
Si28     -0.49900  -0.14243   0.25095
Si29      0.35627   0.49529   0.26475
Si30      0.14452  -0.35619   0.24081
Si31     -0.48750  -0.43257   0.26471
Si32      0.42897  -0.05674   0.26129
Si33      0.05547   0.48882   0.23107
Si34      0.48596   0.43242  -0.24990
Si35     -0.43224   0.05319  -0.27777
Si36     -0.05447  -0.48809  -0.25275
Si37     -0.43144  -0.48746  -0.23032
Si38     -0.05312   0.42906  -0.25417
Si39      0.48727   0.05678  -0.24250
Si40      0.43336   0.48709   0.26514
Si41      0.05410  -0.42888   0.24605
Si42     -0.49106  -0.05684   0.25424
O1      0.16558   0.40428   0.24447
O2      0.23418   0.40099   0.24976
O3      0.22860   0.45585   0.74819
O4      0.54528   0.77460   0.74868
O5      0.59764   0.76478   0.24779
O6      0.59962   0.83596   0.24549
O7      0.23373   0.83379   0.23721
O8      0.16554   0.76369   0.23069
O9      0.22796   0.77270   0.73670
O10      0.80617   0.61710   1.25556
O11      0.81318   0.56284   0.75310
O12      0.74361   0.56505   0.76261
O13      0.37885   0.18748   1.22591
O14      0.43232   0.24925   0.73097
O15      0.43207   0.17856   0.73108
O16      0.76835   0.22976   1.24185
O17      0.75921   0.16773   0.73807
O18      0.82976   0.23702   0.75159
O19      0.14973   0.46409   0.24429
O20      0.10428   0.39819   0.73942
O21     -0.46226  -0.31090   0.25856
O22     -0.39652  -0.29069   0.74758
O23      0.30812  -0.15231   0.23167
O24      0.28931  -0.10539   0.73352
O25     -0.12958  -0.45640  -0.24542
O26     -0.12028  -0.39386   0.25489
O27      0.45364   0.32680  -0.25494
O28      0.39065   0.27418   0.23795
O29     -0.31984   0.13890  -0.27665
O30     -0.28890   0.10276   0.22433
O31      0.45073   0.12094  -0.26082
O32      0.38833   0.11223   0.23083
O33     -0.33173  -0.45007  -0.23547
O34     -0.27629  -0.38903   0.26779
O35     -0.14779   0.31480  -0.24104
O36     -0.10705   0.28880   0.25878
O37     -0.46069  -0.14928   0.24346
O38     -0.39513  -0.10314   0.74154
O39      0.31057   0.45794   0.25795
O40      0.28737   0.39139   0.75060
O41      0.15202  -0.31076   0.23064
O42      0.10491  -0.29236   0.72115
O43      0.09848   0.49058   0.23979
O44      0.16597   0.52889   0.74736
O45     -0.48095  -0.38743   0.26792
O46     -0.52442  -0.36448   0.77166
O47      0.38399  -0.09521   0.24635
O48      0.36142  -0.16165   0.73130
O49     -0.10272  -0.50685  -0.25205
O50     -0.16770  -0.52377   0.25095
O51      0.50647   0.40444  -0.25045
O52      0.52064   0.35442   0.24984
O53     -0.40031   0.10095  -0.27812
O54     -0.35836   0.16727   0.22266
O55      0.50993   0.10553  -0.24648
O56      0.51659   0.16704   0.24561
O57     -0.40596  -0.51069  -0.23666
O58     -0.35014  -0.51575   0.26188
O59     -0.10018   0.39495  -0.24916
O60     -0.16735   0.36062   0.25856
O61     -0.48370  -0.09482   0.25093
O62     -0.52423  -0.16162   0.75095
O63      0.38764   0.47877   0.26355
O64      0.36283   0.52076   0.76435
O65      0.09647  -0.38695   0.24474
O66      0.16338  -0.36282   0.73980
O67     -0.46816  -0.43848   0.76494
O68     -0.53528  -0.46489   0.26219
O69      0.46123  -0.07223   0.25788
O70      0.43501  -0.03143   0.76111
O71      0.06329   0.53432   0.23908
O72      0.03193   0.46684   0.73123
O73      0.46005   0.42356   0.25012
O74      0.52112   0.47914  -0.23957
O75     -0.47812   0.04447  -0.26184
O76     -0.42564   0.03417   0.22330
O77     -0.04719  -0.52616  -0.25153
O78     -0.03590  -0.46260   0.24708
O79     -0.42131  -0.46134   0.26906
O80     -0.03318   0.42397   0.24533
O81      0.46126   0.04055   0.25705
O82      0.43997   0.46827   0.76472
O83      0.03013  -0.43127   0.74573
O84     -0.47184  -0.03150   0.75364
#
#_symmetry_space_group_name_H-M  P 63/M M C                          
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     6h     0.2080   0.4160   0.2500
#    2    12j     0.1352   0.4134   0.2500
#    3    12j     0.1454   0.5024   0.2500
#    4    12j    -0.4856  -0.4340   0.2500
#
#   Coordination Sequence :
#
# PCOD1940011 SiO2            R =  0.0176  194
#   1
#  42
#    4   8  12  16   0   0   0   0   0   0
#
#_framework_density   12.24
#
