data_PCOD3000966
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000966 R =  0.0134
Probable space group: P -6 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   20
_cell_length_a         12.0009
_cell_length_b         12.0009
_cell_length_c         18.6182
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2322.17
_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     -0.00281  -0.00281   0.08592
Si2     -0.00257   0.00282   0.91356
Si3      0.24972  -0.00412   0.08893
Si4     -0.00385   0.25482   0.08327
Si5     -0.26195  -0.25547   0.08626
Si6      0.24947   0.00029  -0.08389
Si7     -0.00195   0.26079  -0.08932
Si8     -0.26103  -0.25150  -0.08639
Si9      0.28674  -0.23053   0.08698
Si10      0.22045   0.51083   0.08345
Si11     -0.52138  -0.29427   0.08578
Si12      0.28997  -0.22502  -0.08537
Si13      0.22033   0.51677  -0.08790
Si14     -0.52036  -0.28988  -0.08571
Si15     -0.22391   0.30198  -0.08588
Si16      0.51437   0.22744  -0.08647
Si17     -0.30528  -0.51735  -0.08609
Si18     -0.22351   0.29977   0.08592
Si19      0.51458   0.22521   0.08557
Si20     -0.30433  -0.51952   0.08595
O1      0.12454   0.00087   0.11618
O2     -0.00906   0.12368   0.10843
O3     -0.13142  -0.12968   0.11229
O4      0.00119  -0.00204  -0.00026
O5      0.12555   0.00465   0.88609
O6     -0.00658   0.12879   0.88822
O7     -0.13027  -0.12583   0.88775
O8      0.25274  -0.00112   0.00250
O9      0.24527  -0.13232   0.11906
O10      0.37876   0.11968   0.11882
O11     -0.00127   0.26935  -0.00278
O12      0.12434   0.37285   0.11793
O13     -0.12357   0.26134   0.11844
O14     -0.27005  -0.25949   0.00001
O15     -0.38398  -0.25319   0.12114
O16     -0.26437  -0.38107   0.11909
O17      0.24706  -0.12644  -0.11533
O18      0.37649   0.12151  -0.11708
O19      0.12460   0.38016  -0.12416
O20     -0.12480   0.26506  -0.12155
O21     -0.38283  -0.24861  -0.12080
O22     -0.26441  -0.37797  -0.11847
O23      0.28903  -0.21936   0.00093
O24      0.42787  -0.19923   0.11253
O25      0.18915  -0.37851   0.10867
O26      0.20393   0.49757  -0.00232
O27      0.36886   0.55984   0.10348
O28     -0.50314  -0.27947   0.00009
O29      0.43139  -0.19203  -0.11122
O30      0.19031  -0.37096  -0.10999
O31      0.36928   0.56630  -0.10707
O32     -0.21062   0.29881  -0.00019
O33     -0.37126   0.19926  -0.10724
O34     -0.20056   0.44169  -0.10880
O35      0.50230   0.22574  -0.00032
O36      0.55635   0.37075  -0.11429
O37     -0.30864  -0.51135   0.00008
O38     -0.37097   0.19704   0.10601
O39     -0.19896   0.44012   0.10829
O40      0.55761   0.36838   0.11419
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD3000966 SiO2            R =  0.0134  189
#   3
#   2  6 12
#    4   9  18  21  21  33  39  48  51  51
#    4   9  14  21  27  31  41  44  49  59
#    4   7  12  20  27  35  37  42  52  55
#
#_framework_density    8.61
#
