data_PCOD3002967
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3002967 R =  0.0200
Probable space group: P M M M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   17
_cell_length_a         15.1899
_cell_length_b          7.7971
_cell_length_c         14.7501
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1746.96
_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      0.00229   0.00087   0.50107
Si2     -0.16433   0.01418   0.40772
Si3      0.16758  -0.01224   0.40436
Si4      0.16663   0.02787  -0.40558
Si5     -0.16202  -0.01664  -0.39989
Si6     -0.25245  -0.32482  -0.39556
Si7      0.25322   0.33812  -0.39788
Si8      0.25506  -0.31950   0.39830
Si9     -0.25193   0.32447   0.40018
Si10      0.24509   0.31846   0.40052
Si11     -0.24478  -0.31437   0.40240
Si12     -0.24342   0.31074  -0.39828
Si13      0.24280  -0.30160  -0.40063
Si14     -0.40215  -0.20254   0.50010
Si15      0.40345   0.21675   0.49942
Si16      0.40309  -0.19377   0.50355
Si17     -0.40219   0.20758   0.50216
O1     -0.06649   0.08350   0.43035
O2      0.07144  -0.08493   0.43185
O3      0.06993   0.09830   0.56767
O4     -0.06450  -0.08262   0.57376
O5     -0.20856   0.16433   0.34777
O6     -0.18155  -0.16857   0.36012
O7     -0.21415  -0.00203   0.50435
O8      0.21138  -0.16197   0.34389
O9      0.18210   0.17264   0.35764
O10      0.21988   0.00779   0.49983
O11      0.21067   0.17730  -0.34504
O12      0.17905  -0.15648  -0.35831
O13     -0.20584  -0.16963  -0.34157
O14     -0.17947   0.16770  -0.35409
O15     -0.24092  -0.50740  -0.34621
O16     -0.20894  -0.34236  -0.49527
O17     -0.35397  -0.27144  -0.40963
O18      0.23834   0.51838  -0.34722
O19      0.20943   0.35045  -0.49753
O20      0.35595   0.29336  -0.41155
O21      0.35665  -0.26852   0.41360
O22      0.24223  -0.50044   0.34726
O23      0.20900  -0.33512   0.49667
O24     -0.35467   0.28099   0.41240
O25     -0.23787   0.50535   0.34942
O26     -0.20799   0.34046   0.49952
O27      0.34688   0.26242   0.41011
O28     -0.34674  -0.25901   0.41193
O29     -0.34483   0.25349  -0.40901
O30      0.34459  -0.24452  -0.40911
O31     -0.41052   0.00271   0.49815
O32     -0.50040  -0.27959   0.50417
O33      0.41152   0.01134   0.50288
O34      0.50160   0.29468   0.50057
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD3002967 SiO2            R =  0.0200   47
#   4
#   1  4  8  4
#    4   8  12  16  26  24  30  34  36   0
#    4   8  12  20  20  27  30  33  38   0
#    4   8  12  18  23  24  30  38  38   0
#    4   9  12  15  21  27  31  35  40   0
#
#_framework_density    9.73
#
