data_PCOD3000965
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000965 R =  0.0158
Probable space group: P -6 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   18
_cell_length_a         25.7523
_cell_length_b         25.7523
_cell_length_c          5.4389
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3123.74
_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      0.17079   0.23900   0.76529
Si2      0.76594   0.93370   0.75741
Si3      0.07384   0.83583   0.75982
Si4      0.17034   0.23810   0.26438
Si5      0.76562   0.93325   0.25703
Si6      0.07257   0.83458   0.26395
Si7      0.23822   0.16643   0.26345
Si8      0.93191   0.76483   0.25926
Si9      0.83594   0.07294   0.24545
Si10      0.23692   0.16509   0.76339
Si11      0.93305   0.76448   0.75533
Si12      0.83111   0.06945   0.74599
Si13      0.07009   0.14045   0.51933
Si14     -0.13149  -0.06055   0.49890
Si15      0.06689  -0.06928   0.50859
Si16      0.13442   0.07163   0.51118
Si17     -0.06836  -0.13663   0.50967
Si18     -0.06796   0.06865   0.49773
O1      0.18000   0.27599   0.51371
O2      0.21951   0.21709   0.77033
O3      0.10450   0.18028   0.75712
O4      0.17642   0.27480   1.01577
O5      0.72949   0.90310   0.50735
O6      0.77684   1.00109   0.75882
O7      0.73130   0.90089   1.00626
O8      0.82999   0.93680   0.73864
O9      0.10303   0.82738   0.51130
O10      0.00350   0.78589   0.76069
O11      0.07843   0.90067   0.74763
O12      0.10333   0.83020   1.01267
O13      0.22075   0.21852   0.25881
O14      0.10413   0.17976   0.27957
O15      0.78458   1.00302   0.24347
O16      0.82684   0.93024   0.26275
O17      0.00223   0.78540   0.25888
O18      0.07715   0.89952   0.27066
O19      0.27415   0.17251   0.51449
O20      0.17554   0.10346   0.27310
O21      0.27254   0.16888   0.01254
O22      0.90376   0.72637   0.50756
O23      0.90302   0.72895   0.00725
O24      0.92341   0.82279   0.27032
O25      0.82643   0.10070   0.49601
O26      0.90086   0.07771   0.25623
O27      0.83072   0.10320  -0.00574
O28      0.17536   0.10139   0.75219
O29      0.92480   0.82272   0.74641
O30      0.89373   0.06914   0.73205
O31      0.07766   0.08190   0.51792
O32      0.00053   0.12165   0.52099
O33     -0.11590  -0.11360   0.51176
O34     -0.07178   0.00430   0.48356
O35      0.11328   0.00149   0.50461
O36     -0.00063  -0.08084   0.50814
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD3000965 SiO2            R =  0.0158  189
#   2
#  12  6
#    4   7  11  17  20  19  18   0   0   0
#    4   8  13  16  18  18  18   0   0   0
#
#_framework_density    5.76
#
