data_PCOD3004049
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3004049 R =  0.0198
Probable space group: P M M M
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   20
_cell_length_a         16.4338
_cell_length_b          5.3871
_cell_length_c         20.3766
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1803.95
_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     -0.00065   0.49904   0.29002
Si2      0.00413   0.50598   0.71120
Si3     -0.16817   0.50142   0.22121
Si4      0.17600   0.49595   0.22427
Si5      0.16539   0.50506  -0.22089
Si6     -0.17532   0.50568  -0.22788
Si7     -0.00262   0.00334   0.28046
Si8      0.00319   0.00562  -0.27844
Si9      0.08468   0.50056   0.09932
Si10     -0.08663   0.50347   0.09859
Si11     -0.07965   0.50718  -0.10044
Si12      0.09331   0.49778  -0.09673
Si13     -0.17653   0.00453  -0.21622
Si14      0.17028   0.00285  -0.21190
Si15      0.17520  -0.00275   0.21565
Si16     -0.17250   0.00617   0.21224
Si17      0.14556   0.00096   0.06469
Si18     -0.14546   0.00161   0.06315
Si19     -0.14330   0.00478  -0.06538
Si20      0.15197  -0.00373  -0.06292
O1     -0.07259   0.49139   0.23673
O2      0.08525   0.49868   0.25293
O3     -0.00633   0.24077   0.32913
O4     -0.00904   0.76043   0.32696
O5      0.06802   0.50502   0.77090
O6     -0.08850   0.50521   0.73612
O7      0.01528   0.24466   0.67427
O8      0.01514   0.76667   0.67421
O9     -0.16873   0.50736   0.14191
O10     -0.21288   0.25083   0.24417
O11     -0.20860   0.75685   0.24559
O12      0.16402   0.49706   0.14571
O13      0.21980   0.24107   0.24490
O14      0.21979   0.75226   0.24374
O15      0.17375   0.50399  -0.14181
O16      0.20562   0.25080  -0.24621
O17      0.20569   0.75709  -0.24741
O18     -0.15537   0.50924  -0.15044
O19     -0.22175   0.24999  -0.24374
O20     -0.22185   0.76070  -0.24460
O21      0.08173  -0.00144   0.24016
O22     -0.07640   0.01321   0.22864
O23     -0.08396   0.00443  -0.24253
O24      0.07301   0.00382  -0.22276
O25     -0.00120   0.50211   0.13792
O26      0.09014   0.24783   0.05695
O27      0.09054   0.75291   0.05685
O28     -0.09030   0.25008   0.05679
O29     -0.08919   0.75624   0.05606
O30      0.00821   0.50223  -0.13625
O31     -0.08903   0.25498  -0.05835
O32     -0.08680   0.75983  -0.05826
O33      0.09605   0.24270  -0.05557
O34      0.09657   0.74959  -0.05396
O35     -0.18389   0.00478  -0.13725
O36      0.19267  -0.00293  -0.13463
O37      0.18467  -0.00018   0.13688
O38     -0.18861   0.00049   0.13397
O39      0.20747   0.00064   0.00281
O40     -0.20252   0.00389  -0.00171
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD3004049 SiO2            R =  0.0198   47
#   6
#   2  4  2  4  4  4
#    4   8  10  14  20  22  21   0   0   0
#    4   8  12  17  22  22  20   0   0   0
#    4   8  12  16  19  20  20   0   0   0
#    4  10  17  22  22  20  20   0   0   0
#    4   8  14  18  21  20  20   0   0   0
#    4  10  19  22  20  20  20   0   0   0
#
#_framework_density   11.09
#
