data_PCOD3005359
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3005359 R =  0.0140
Probable space group: P 21 21 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   10
_cell_length_a         12.0222
_cell_length_b          5.1192
_cell_length_c         16.4870
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1014.67
_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      0.05238   0.77251   0.88130
Si2      0.94106   0.26624   0.88298
Si3      0.43444   0.26079   0.12477
Si4      0.54772   0.75785   0.12521
Si5     -0.00702   0.52099   1.03344
Si6      0.49614   0.01752  -1.02803
Si7      0.26744  -0.10534  -0.05060
Si8     -0.27190   0.13545  -0.04777
Si9      0.22614   0.39620   0.05279
Si10      0.76230   0.63431   0.05731
O1      0.01564   0.76939   0.97563
O2     -0.00430   0.51904   0.84096
O3      0.18571   0.79537   0.87786
O4     -0.00332   1.02077   0.83747
O5      0.97390   0.26576   0.97785
O6      0.80780   0.23841   0.88009
O7      0.49153   0.50870   0.16827
O8      0.30145   0.29189   0.12748
O9      0.48996   0.00809   0.16663
O10      0.47011   0.26275   0.03020
O11      0.68109   0.73333   0.12905
O12      0.51633   0.76705   0.02973
O13      0.10337   0.46528   1.08612
O14     -0.11355   0.57631   1.08996
O15      0.39012  -0.04153  -1.08510
O16      0.60464   0.07768  -1.08230
O17      0.21936   0.16119  -0.01200
O18      0.27671  -0.33924   0.01462
O19     -0.28385   0.36742   0.01806
O20     -0.22768  -0.13297  -0.00819
#
#_symmetry_space_group_name_H-M  P 21 21 2
#_symmetry_Int_Tables_number   18
#
#   Coordination Sequence :
#
# PCOD3005359 SiO2            R =  0.0140   18
#   3
#   4  2  4
#    4   9  14  20  25  31  37  43   0   0
#    4   8  16  18  28  28  40  40   0   0
#    4  10  15  21  26  33  38  43   0   0
#
#_framework_density    9.86
#
