data_PCOD3005024
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3005024 R =  0.0176
Probable space group: C M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   26
_cell_length_a          8.9723
_cell_length_b         15.1851
_cell_length_c         20.1055
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2739.28
_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      0.33809   0.02215   0.61339
Si2      0.64618  -0.02342   0.61238
Si3      0.65160   0.02484   0.38104
Si4      0.34506  -0.01903   0.37513
Si5      0.85232   0.47562   0.61692
Si6      0.15287   0.52533   0.61909
Si7      0.15796   0.48120   0.38045
Si8      0.84529   0.52254   0.38341
Si9      0.00540   0.49982   0.50066
Si10      0.48998  -0.00032   0.49510
Si11      0.18465  -0.15113   0.56502
Si12     -0.18960   0.15067   0.56988
Si13     -0.18239  -0.14954  -0.57353
Si14      0.18308   0.15131  -0.57264
Si15     -0.16662   0.16737  -0.58376
Si16      0.16643  -0.16148  -0.58973
Si17      0.16059   0.16521   0.58090
Si18     -0.16334  -0.16721   0.58257
Si19      0.65838   0.33536   0.58518
Si20      0.33808   0.66481   0.57945
Si21      0.33445   0.33732  -0.58406
Si22      0.66841   0.66834  -0.58575
Si23      0.31698   0.65310  -0.57442
Si24      0.68119   0.35106  -0.56954
Si25      0.68867   0.64961   0.56899
Si26      0.31267   0.35126   0.57009
O1      0.49247  -0.00133   0.65059
O2      0.38126   0.05842   0.54016
O3      0.24146  -0.06620   0.60584
O4      0.23630   0.10353   0.63734
O5      0.59787  -0.05968   0.53988
O6      0.74260   0.06540   0.60661
O7      0.75631  -0.10196   0.63528
O8      0.50214   0.00209   0.33970
O9      0.59430   0.06347   0.45179
O10      0.75030  -0.06187   0.39286
O11      0.75701   0.10620   0.35966
O12      0.38991  -0.05978   0.44693
O13      0.24916   0.06921   0.38603
O14      0.23912  -0.09954   0.35317
O15      0.74181   0.39726   0.63929
O16      0.75472   0.56222   0.60322
O17      1.00016   0.50263   0.65782
O18      0.91158   0.43456   0.54724
O19      0.10020   0.56446   0.54749
O20      0.26290   0.60540   0.63748
O21      0.24496   0.43577   0.60798
O22      0.12105   0.44737   0.45513
O23     -0.00089   0.49953   0.34576
O24      0.26125   0.39908   0.35897
O25      0.25472   0.56989   0.38452
O26      0.89088   0.55637   0.45694
O27      0.74527   0.60494   0.35940
O28      0.74325   0.43626   0.39152
O29      0.01554  -0.16658   0.58906
O30      0.28370  -0.23453   0.58752
O31      0.19989  -0.13318   0.48622
O32     -0.01748   0.16260   0.59038
O33     -0.28209   0.23589   0.59337
O34     -0.20576   0.13585   0.49072
O35     -0.01234  -0.16057  -0.59726
O36     -0.19873  -0.14184  -0.49391
O37     -0.27702  -0.23235  -0.59975
O38      0.01117   0.16405  -0.59307
O39      0.27456   0.23819  -0.59304
O40      0.19878   0.13387  -0.49377
O41     -0.22154   0.26742  -0.59245
O42      0.22570  -0.26123  -0.59787
O43      0.21611   0.26534   0.58929
O44     -0.22175  -0.26581   0.59593
O45      0.48071   0.33766   0.59562
O46      0.69205   0.36535   0.50961
O47      0.51622   0.66078   0.58820
O48      0.29887   0.63530   0.50428
O49      0.51253   0.33573  -0.59405
O50      0.30358   0.36899  -0.50879
O51      0.49002   0.66529  -0.59348
O52      0.70909   0.64133  -0.51038
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Coordination Sequence :
#
# PCOD3005024 SiO2            R =  0.0176   65
#   3
#   8  2 16
#    4  10  15  24  30  35  43  48  54   0
#    4   8  16  20  34  32  44  46  58   0
#    4  10  17  22  29  36  42  49  56   0
#
#_framework_density    9.49
#
