data_PCOD 120019
_publ_section_title
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Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD 120019 R =  0.0172
Probable space group: C 2/M                               
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   16
_cell_length_a          2.7154
_cell_length_b         26.3477
_cell_length_c         18.1435
_cell_angle_alpha     90.000
_cell_angle_beta     114.222
_cell_angle_gamma     90.000
_cell_volume          1183.77
_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      0.00023   0.07353   0.50126
Si2     -0.02046   0.92240   0.49269
Si3      0.52896   0.57974   0.50478
Si4      0.50417   0.42799   0.49789
Si5      0.48560   0.10811   0.67766
Si6     -0.49418   0.10487  -0.67433
Si7     -0.51843  -0.11048  -0.68347
Si8      0.47185  -0.10697   0.67075
Si9      1.00578   0.60965   0.67966
Si10      0.03695   0.60773  -0.67490
Si11      0.03249   0.39205  -0.67648
Si12      0.97652   0.39330   0.67576
Si13      0.72380  -0.00150   0.76041
Si14     -0.72051  -0.00007  -0.76356
Si15      1.22919   0.50176   0.76153
Si16     -0.20553   0.50054  -0.76119
O1      0.21880   0.10921   0.58036
O2      0.49909   0.04044   0.50089
O3     -0.22147   0.10969   0.42270
O4      0.47762   0.95554   0.49204
O5      0.20265   0.88829   0.57363
O6     -0.24446   0.88660   0.41385
O7      0.73926   0.61650   0.58274
O8      1.03553   0.54663   0.50730
O9      0.30313   0.61233   0.42234
O10      0.71760   0.39338   0.57829
O11      0.99930   0.46101   0.49612
O12      0.29686   0.39046   0.42099
O13      0.57495   0.05008   0.70795
O14      1.07136   0.13466   0.70908
O15     -0.55483   0.04568  -0.69882
O16     -0.08771   0.13003  -0.70834
O17     -0.58918  -0.05212  -0.71230
O18     -0.10552  -0.13678  -0.71547
O19      0.54404  -0.04802   0.69697
O20      1.06345  -0.13263   0.70426
O21      1.06433   0.55004   0.70151
O22      1.60248   0.63434   0.71490
O23     -0.03910   0.54889  -0.70140
O24      0.44620   0.63340  -0.70803
O25     -0.05056   0.45027  -0.70577
O26      0.44682   0.36554  -0.70780
O27      1.07082   0.45128   0.70666
O28      1.56066   0.36643   0.70636
O29      1.36691  -0.00365   0.81287
O30     -0.36489   0.00274  -0.81590
O31      1.87261   0.50309   0.81406
O32      0.15005   0.50125  -0.81385
#
#_symmetry_space_group_name_H-M  C 2/M                               
#_symmetry_Int_Tables_number   12
#
#   Starting Wyckoff positions:
#
#    1     4h     0.0000   0.0755   0.5000
#    2     8j     0.5574   0.1095   0.6910
#    3     4i     0.7460   0.0000   0.7844
#
#   Coordination Sequence :
#
# PCOD 120019 SiO2            R =  0.0172   12
#   1
#  16
#    4   8  12  15   0   0   0   0   0   0
#
#_framework_density   13.52
#
