data_PCOD3002971
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002971 R =  0.0157
Probable space group: P B A N
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   16
_cell_length_a         21.1287
_cell_length_b          5.3871
_cell_length_c         14.4959
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1649.97
_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      0.14130   0.25820   0.00839
Si2      0.35883   0.27235  -0.01264
Si3      0.85774   0.76798   0.00902
Si4      0.64206   0.74291   0.00933
Si5      0.25610   0.01985   0.06339
Si6      0.25318   0.51497   0.06517
Si7     -0.25215  -0.00051  -0.05585
Si8     -0.24814   0.50273  -0.05843
Si9      0.48172   0.27611  -0.10679
Si10      0.02071   0.27767  -0.09216
Si11      0.02102   0.24125   0.11157
Si12      0.47667   0.26832   0.09708
Si13     -0.48064  -0.23907   0.10214
Si14      0.97689   0.74729   0.11132
Si15      0.97681  -0.21469  -0.09313
Si16     -0.47428   0.76752  -0.10234
O1      0.19039   0.02851   0.00633
O2      0.18464   0.50464   0.01573
O3      0.09678   0.27567  -0.08148
O4      0.09691   0.23439   0.09857
O5      0.31482   0.02678  -0.00840
O6      0.30996   0.50319  -0.00967
O7      0.40540   0.27212  -0.10024
O8      0.40119   0.27101   0.07994
O9      0.90097   0.75017   0.10010
O10      0.81640   0.51601   0.00079
O11      0.90100   0.79477  -0.08202
O12      0.80879   0.99740   0.01146
O13      0.69061   0.51208   0.00870
O14      0.60090   0.74558  -0.08448
O15      0.68490   0.99161   0.00728
O16      0.59560   0.74591   0.09707
O17      0.25940   0.26634   0.12681
O18      0.25926  -0.23146   0.12300
O19     -0.25053   0.24916  -0.11687
O20     -0.25077  -0.24684  -0.11938
O21      0.50985   0.28487  -0.00293
O22      0.50345   0.52563  -0.15939
O23      0.50756   0.02395  -0.15304
O24     -0.00972   0.25293   0.00971
O25      0.00065   0.02921  -0.14734
O26     -0.00300   0.52849  -0.14191
O27      0.00062   0.49700   0.16115
O28     -0.00232  -0.00353   0.16556
O29      0.49792   0.01802   0.14936
O30      0.49418   0.51616   0.15437
O31     -0.50772  -0.24027  -0.00210
O32      1.00698   0.77279   0.00930
#
#_symmetry_space_group_name_H-M  P B A N
#_symmetry_Int_Tables_number   50
#
#   Coordination Sequence :
#
# PCOD3002971 SiO2            R =  0.0157   50
#   3
#   4  4  8
#    4   7  14  18  22  24  34   0   0   0
#    4   8  16  16  22  24  30   0   0   0
#    4   8  13  16  24  28  29   0   0   0
#
#_framework_density    9.70
#
