data_PCOD3100282
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3100282 R =  0.0185
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   26
_cell_length_a         12.1180
_cell_length_b         12.1180
_cell_length_c         19.0793
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2801.73
_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      0.00105   0.00147   0.38629
Si2      0.00247   0.00166   0.60959
Si3     -0.24544   0.00527   0.43114
Si4      0.24022  -0.00285   0.43478
Si5      0.00455  -0.24437   0.39745
Si6     -0.00477   0.24755   0.39726
Si7      0.24568  -0.00052  -0.39791
Si8     -0.24312   0.00241  -0.40175
Si9      0.00198   0.24416  -0.43602
Si10      0.00361  -0.24325  -0.43529
Si11      0.38216  -0.20730  -0.41324
Si12     -0.37601   0.20833  -0.41501
Si13      0.20620   0.38226  -0.42142
Si14     -0.19919  -0.37670  -0.42002
Si15     -0.38107  -0.20396   0.41674
Si16      0.37453   0.20070   0.41616
Si17     -0.21062   0.37745   0.41126
Si18      0.21053  -0.37744   0.41270
Si19     -0.37918   0.20612   0.41705
Si20      0.37789  -0.20453   0.41939
Si21     -0.20626  -0.37248   0.41173
Si22      0.20710   0.37663   0.41088
Si23      0.37602   0.20932  -0.41567
Si24     -0.37502  -0.21145  -0.41549
Si25      0.20734  -0.37486  -0.41983
Si26     -0.19941   0.37484  -0.42097
O1     -0.11257  -0.00107   0.42995
O2      0.10795   0.00182   0.43664
O3      0.00543  -0.12440   0.36023
O4      0.00114   0.12758   0.36030
O5      0.12617  -0.00151   0.63945
O6     -0.12350   0.00489   0.63544
O7      0.00778   0.11144   0.56178
O8      0.00091  -0.11045   0.56406
O9     -0.30045  -0.10259   0.39700
O10     -0.29414   0.11135   0.39149
O11     -0.25963   0.01050   0.51481
O12      0.29412   0.10073   0.39445
O13      0.28888  -0.11209   0.39820
O14      0.25985  -0.00057   0.51831
O15      0.11465  -0.30947   0.37323
O16     -0.10553  -0.30973   0.37380
O17      0.00465  -0.26117   0.48114
O18     -0.11466   0.31061   0.37077
O19      0.10411   0.31570   0.37424
O20     -0.00624   0.26497   0.48082
O21      0.31403  -0.10948  -0.37551
O22      0.31129   0.11079  -0.37613
O23     -0.31314   0.10858  -0.37569
O24     -0.30618  -0.11074  -0.38146
O25      0.10791   0.29910  -0.39972
O26     -0.10415   0.29115  -0.39533
O27     -0.10164  -0.29475  -0.39585
O28      0.11198  -0.28935  -0.39669
O29      0.32445  -0.32448  -0.39663
O30      0.50430  -0.20978  -0.37966
O31      0.39100  -0.19609  -0.49681
O32     -0.31664   0.32452  -0.39760
O33     -0.50010   0.21300  -0.38531
O34     -0.38160   0.19545  -0.49885
O35      0.31975   0.32615  -0.39646
O36      0.19026   0.50293  -0.38810
O37      0.20009   0.38742  -0.50558
O38     -0.31539  -0.32574  -0.39462
O39     -0.18281  -0.50114  -0.39229
O40     -0.19504  -0.37611  -0.50454
O41     -0.32206  -0.31581   0.39041
O42     -0.50228  -0.18791   0.38390
O43     -0.38884  -0.20452   0.50095
O44      0.31999   0.31441   0.38985
O45      0.49826   0.18648   0.38663
O46      0.37899   0.19696   0.50062
O47     -0.32986   0.32415   0.39446
O48     -0.20963   0.50246   0.38306
O49     -0.19185   0.37716   0.49468
O50      0.32898  -0.32300   0.39653
O51      0.21236  -0.49997   0.37963
O52      0.19621  -0.38373   0.49612
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD3100282 SiO2            R =  0.0185  123
#   3
#   2  8 16
#    4  12  17  20  32  40  40  44  52  64
#    4  10  16  22  29  37  44  46  52  63
#    4   9  16  23  29  35  42  50  56  61
#
#_framework_density    9.28
#
