data_PCOD3002012
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002012 R =  0.0173
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   18
_cell_length_a         16.7364
_cell_length_b         16.7364
_cell_length_c          5.4285
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1316.83
_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      0.27390   0.00001   0.50614
Si2     -0.00148   0.28305   0.49970
Si3      0.72909   0.72850   0.50848
Si4      0.27527   0.00008   0.00932
Si5     -0.00085   0.28027   0.00002
Si6     -0.27296  -0.27462   0.00965
Si7     -0.29880  -0.10164   0.01314
Si8      0.10590  -0.20329   0.00920
Si9      0.19610   0.30277  -0.00556
Si10     -0.10398  -0.30381   0.00509
Si11     -0.20113   0.10404   0.01576
Si12      0.29866   0.19582  -0.00040
Si13      0.19546   0.30426  -0.50726
Si14     -0.29765  -0.09879  -0.48882
Si15      0.10637  -0.20509  -0.49626
Si16      0.29532   0.19479   0.49401
Si17     -0.10324  -0.30284   0.49771
Si18     -0.20074   0.10635   0.50738
O1      0.32998   0.00532   0.25880
O2      0.25348   0.08460   0.49984
O3      0.32762   0.00425   0.75637
O4      0.17672  -0.09516   0.50144
O5      0.00402   0.33621   0.24727
O6     -0.09273   0.18223   0.49873
O7     -0.00168   0.33339   0.75236
O8      0.08636   0.26767   0.50372
O9      0.67430   0.67621   0.26145
O10      0.83131   0.74220   0.49325
O11      0.67899   0.67306   0.75675
O12      0.74012   0.82962   0.51973
O13      0.17698  -0.09395   0.01292
O14      0.25609   0.08550   0.00444
O15      0.08670   0.26479  -0.00979
O16     -0.09293   0.18042   0.01390
O17     -0.26069  -0.17272   0.00145
O18     -0.17035  -0.25991   0.01627
O19     -0.21263   0.00245   0.02278
O20     -0.35458  -0.11131  -0.23809
O21     -0.35753  -0.11853   0.26285
O22      0.00181  -0.22100   0.00723
O23      0.12077  -0.24591  -0.24219
O24      0.12063  -0.24890   0.25487
O25      0.21435   0.21686   0.00500
O26      0.24064   0.36034  -0.25533
O27      0.23726   0.36238   0.24327
O28     -0.12084  -0.36383   0.25226
O29     -0.12289  -0.36020  -0.24869
O30     -0.24800   0.11742   0.26084
O31     -0.24484   0.11549  -0.23750
O32      0.35737   0.23692   0.24928
O33      0.35366   0.23645  -0.25483
O34      0.21207   0.21705  -0.51276
O35     -0.21109   0.00508  -0.49961
O36      0.00301  -0.22097  -0.49973
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD3002012 SiO2            R =  0.0173  150
#   1
#  18
#    4   8  12  16  18  18  18  18   0   0
#
#_framework_density   13.67
#
