data_PCOD3005178
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3005178 R =  0.0145
Probable space group: P 6
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   12
_cell_length_a         10.5475
_cell_length_b         10.5475
_cell_length_c         17.5240
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1688.34
_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      0.15444   0.57272   0.67819
Si2     -0.57723  -0.42363   0.68242
Si3      0.41817  -0.15623   0.68122
Si4     -0.15599  -0.58182   0.67878
Si5      0.57351   0.41950   0.68258
Si6     -0.42341   0.15381   0.68240
Si7     -0.15466   0.41420   0.85953
Si8     -0.42475  -0.58511   0.86284
Si9      0.58075   0.15026   0.86416
Si10      0.15644  -0.42564   0.85971
Si11      0.42137   0.56953   0.86252
Si12     -0.57886  -0.15962   0.86079
O1      0.24847   0.74479   0.65707
O2     -0.00120   0.49559   0.63493
O3      0.12774   0.55999   0.76903
O4      0.25294   0.50000   0.65726
O5     -0.50279  -0.25084   0.66449
O6     -0.49739  -0.49806   0.63753
O7     -0.56665  -0.44968   0.77206
O8      0.49707  -0.00105   0.63789
O9      0.42955  -0.12339   0.77125
O10     -0.25426  -0.75275   0.65616
O11     -0.12472  -0.57631   0.76918
O12     -0.25390  -0.50579   0.66362
O13      0.49923   0.24800   0.66074
O14      0.55281   0.42970   0.77298
O15     -0.43271   0.12618   0.77301
O16     -0.24778   0.24532   0.88568
O17     -0.25132   0.49036   0.87871
O18      0.00051   0.49663   0.90295
O19     -0.49729  -0.75580   0.88579
O20     -0.49921  -0.50503   0.90712
O21      0.50204  -0.00623   0.90618
O22      0.25036  -0.25535   0.88372
O23      0.24995  -0.50307   0.88337
O24      0.49650   0.74303   0.87876
#
#_symmetry_space_group_name_H-M  P 6
#_symmetry_Int_Tables_number  168
#
#   Coordination Sequence :
#
# PCOD3005178 SiO2            R =  0.0145  168
#   1
#  12
#    4   7  10  14  20  26  29  33  39  43
#
#_framework_density    7.11
#
