data_PCOD3004529
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3004529 R =  0.0196
Probable space group: P M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   13
_cell_length_a          9.3961
_cell_length_b         20.4714
_cell_length_c          7.4891
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1440.54
_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      0.85964   0.61978   0.03021
Si2      0.15255   0.38688   0.03782
Si3      0.15672   0.61972  -0.03005
Si4      0.86002   0.38753  -0.03733
Si5      0.00372   0.50391  -0.00747
Si6      0.67015   0.41964  -0.30284
Si7     -0.64965  -0.41558  -0.29810
Si8     -0.65436   0.42168   0.30861
Si9      0.67102  -0.41674   0.29825
Si10     -0.66332  -0.42739   0.29548
Si11      0.67593   0.43242   0.28592
Si12      0.68250  -0.42912  -0.29556
Si13     -0.65830   0.43335  -0.27939
O1      1.00842   0.65791   0.00182
O2      0.90249   0.54923   0.11221
O3      0.74724   0.64013   0.18237
O4      0.78105   0.61171  -0.15920
O5      0.10383   0.45781   0.11223
O6      0.25800   0.36684   0.19848
O7      0.24056   0.39321  -0.14529
O8      0.00626   0.34820  -0.00038
O9      0.10971   0.55029  -0.11674
O10      0.26994   0.64004  -0.18205
O11      0.23820   0.61256   0.15737
O12      0.75521   0.36347  -0.19404
O13      0.77327   0.39237   0.14697
O14      0.90343   0.45726  -0.12340
O15      0.50528   0.41258  -0.24906
O16      0.71094   0.49441  -0.25709
O17      0.70732   0.41084  -0.51117
O18     -0.48097  -0.40774  -0.26825
O19     -0.68587  -0.49007  -0.24469
O20     -0.69917  -0.40643  -0.50229
O21     -0.48933   0.41503   0.25551
O22     -0.69593   0.49621   0.26079
O23     -0.69086   0.41250   0.51721
O24      0.50225  -0.41026   0.26799
O25      0.70957  -0.49141   0.24894
O26      0.72074  -0.40824   0.50305
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD3004529 SiO2            R =  0.0196   47
#   3
#   4  1  8
#    4  10  15  22  26  33  41  46  50  57
#    4   8  16  20  24  36  40  46  50  52
#    4   9  15  21  28  34  38  45  53  58
#
#_framework_density    9.02
#
