data_PCOD3010502
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3010502 R =  0.0101
Probable space group: C M M A
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   36
_cell_length_a          8.9276
_cell_length_b         20.5300
_cell_length_c         18.1502
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3326.61
_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      0.82461   0.56085   0.63669
Si2      0.15399   0.94269   0.63757
Si3      0.15654   0.05972   0.36263
Si4      0.82614   0.43992   0.36303
Si5      0.15084   0.44044   0.36364
Si6      0.82164   0.05784   0.36222
Si7      0.82460   0.94066   0.63774
Si8      0.15625   0.56172   0.63825
Si9      0.32925   0.06234   0.64061
Si10      0.65772   0.43782   0.64009
Si11      0.65090   0.55845   0.36344
Si12      0.32868   0.93804   0.36476
Si13      0.65105   0.93533   0.36366
Si14      0.32743   0.56129   0.36345
Si15      0.33066   0.44030   0.63735
Si16      0.64963   0.06003   0.63768
Si17      0.25132   0.00093   0.50101
Si18     -0.27547  -0.00047   0.50037
Si19     -0.26605   0.49837   0.50079
Si20      0.24024   0.50097   0.50009
Si21     -0.32771   0.32373   0.41971
Si22      0.31766   0.17607   0.42191
Si23      0.31334   0.82706  -0.41617
Si24     -0.33488  -0.32376  -0.42195
Si25      0.30791  -0.32075  -0.41699
Si26     -0.32938   0.82396  -0.41860
Si27     -0.32457   0.17580   0.41769
Si28      0.31399   0.32407   0.42114
Si29      0.16848   0.82370   0.42574
Si30      0.81341  -0.32565   0.42090
Si31      0.81575   0.32259  -0.42105
Si32      0.17369   0.17681  -0.41916
Si33      0.81745   0.17422  -0.42312
Si34      0.17296   0.32481  -0.41929
Si35      0.17297  -0.32086   0.42318
Si36      0.80961   0.81974   0.42271
O1      0.74368   0.49946   0.67520
O2      0.98961   0.57005   0.67109
O3      0.83997   0.54489   0.54970
O4      0.72664   0.62672   0.64041
O5     -0.01026   0.93451   0.67234
O6      0.23926   1.00242   0.67680
O7      0.14232   0.95650   0.55057
O8      0.24872   0.87646   0.64521
O9      0.14252   0.04404   0.44965
O10      0.24583   0.12790   0.36083
O11     -0.01062   0.06405   0.32999
O12      0.24997   0.00040   0.32685
O13      0.73475   0.49823   0.32437
O14      0.98905   0.43228   0.32615
O15      0.84260   0.45481   0.44994
O16      0.73626   0.37217   0.35728
O17      0.23885   0.50096   0.32692
O18      0.12985   0.45756   0.45002
O19      0.24506   0.37357   0.36115
O20      0.82992   0.04504   0.44999
O21      0.73632   0.12681   0.35497
O22      0.73178  -0.00249   0.32646
O23      0.73396   0.99934   0.67596
O24      0.83596   0.95668   0.55077
O25      0.73770   0.87201   0.64358
O26      0.24338   0.50090   0.67411
O27      0.13888   0.54741   0.55115
O28      0.24731   0.62927   0.64477
O29      0.49127   0.07166   0.67810
O30      0.35183   0.04598   0.55418
O31      0.23518   0.12906   0.64468
O32      0.49260   0.42979   0.67463
O33      0.63282   0.45361   0.55351
O34      0.75152   0.37071   0.64212
O35      0.48976   0.57055   0.32604
O36      0.62474   0.54129   0.44922
O37      0.75220   0.62326   0.36043
O38      0.48878   0.92286   0.32720
O39      0.22233   0.87479   0.36365
O40      0.35736   0.95632   0.45029
O41      0.75330   0.87066   0.36085
O42      0.62443   0.95236   0.44971
O43      0.35011   0.54427   0.44958
O44      0.23547   0.62874   0.36218
O45      0.34633   0.45533   0.55025
O46      0.23391   0.37407   0.64298
O47      0.61754   0.04235   0.55251
O48      0.75045   0.12502   0.63786
O49     -0.28642   0.25008   0.39672
O50     -0.50678   0.33227   0.42313
O51     -0.25789   0.33905   0.49985
O52      0.27507   0.24988   0.39958
O53      0.49647   0.16718   0.42317
O54      0.25207   0.16092   0.50280
O55      0.49206   0.83460  -0.42158
O56      0.27193   0.75320  -0.39380
O57      0.23869   0.84227  -0.49530
O58     -0.51398  -0.33027  -0.42585
O59     -0.29212  -0.25054  -0.39806
O60     -0.25800  -0.34180  -0.49962
O61      0.23421  -0.33783  -0.49558
O62     -0.26159   0.83938  -0.49892
O63     -0.25256   0.15903   0.49682
O64      0.24878   0.34005   0.50203
O65     -0.01105   0.82402   0.43002
O66      0.22327   0.75195   0.40179
O67      0.99313  -0.32699   0.42458
O68      0.76106  -0.25299   0.39937
O69      0.78043   0.24814  -0.39936
O70      0.99420   0.33305  -0.42701
O71      0.20867   0.25074  -0.39558
O72     -0.00380   0.16557  -0.42757
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Coordination Sequence :
#
# PCOD3010502 SiO2            R =  0.0101   67
#   3
#  16  4 16
#    4  10  17  23  32  38  42  49  56  63
#    4   8  18  20  28  36  42  48  52  64
#    4  10  18  24  29  36  44  50  55  62
#
#_framework_density   10.82
#
