data_PCOD3005542
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3005542 R =  0.0109
Probable space group: P M C 21
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   12
_cell_length_a         13.6759
_cell_length_b         17.7042
_cell_length_c          5.2701
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1276.00
_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      0.39230   0.55618   0.10828
Si2      0.59960   0.45739   0.60152
Si3      0.38922   0.45799   0.60621
Si4      0.60453   0.55448   0.10396
Si5      0.18840   0.59602   0.16321
Si6     -0.19946  -0.58377   0.66322
Si7      0.18819  -0.58586   0.66385
Si8     -0.19231   0.59711   0.16120
Si9      0.11104   0.58122   0.66093
Si10     -0.11919  -0.57088   1.17066
Si11      0.11011  -0.57070   1.16914
Si12     -0.11618   0.58077   0.65303
O1      0.37892   0.49335   0.32613
O2      0.49888   0.59424   0.13719
O3      0.30345   0.61535   0.14182
O4      0.38330   0.51989  -0.17115
O5      0.49433   0.41698   0.62292
O6      0.61417   0.49071   0.32032
O7      0.61000   0.52020   0.82101
O8      0.68557   0.39627   0.65041
O9      0.30364   0.39664   0.65073
O10      0.69217   0.61449   0.13893
O11      0.14383   0.63142   0.42025
O12      0.13024   0.62751  -0.08082
O13      0.17374   0.50573   0.17641
O14     -0.15130  -0.61653   0.91928
O15     -0.18409  -0.49354   0.65379
O16     -0.14542  -0.61958   0.41950
O17      0.14061  -0.61857   0.92099
O18      0.17509  -0.49525   0.66394
O19      0.13325  -0.62020   0.41930
O20     -0.14722   0.63337   0.41641
O21     -0.13558   0.62688  -0.08740
O22     -0.18033   0.50677   0.17940
O23     -0.00250   0.55879   0.63490
O24     -0.00470  -0.55142   1.16088
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD3005542 SiO2            R =  0.0109   26
#   3
#   4  4  4
#    4  10  16  22  28  32  36  42   0   0
#    4  10  14  22  26  32  38  42   0   0
#    4  10  16  20  26  32  38  44   0   0
#
#_framework_density    9.40
#
