data_PCOD3003574
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3003574 R =  0.0122
Probable space group: P M C 21
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a         19.8057
_cell_length_b         18.5571
_cell_length_c          7.4317
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2731.41
_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      0.57736   0.40898   0.24311
Si2      0.42979   0.58803   0.74338
Si3      0.58013   0.58609   0.74072
Si4      0.42688   0.41421   0.24051
Si5      0.32326   0.59222   0.47615
Si6     -0.31775  -0.59732   0.97457
Si7      0.32042  -0.59246   0.97301
Si8     -0.31408   0.58967   0.47136
Si9      0.37203  -0.54493   0.61188
Si10     -0.36378   0.54065   1.10611
Si11      0.36959   0.54609   1.10005
Si12     -0.36432  -0.54754   0.60465
Si13      0.17841   0.59525   0.45506
Si14     -0.17525  -0.59718   0.95666
Si15      0.17555  -0.59354   0.95290
Si16     -0.17039   0.59286   0.45486
Si17      0.07162  -0.59410   0.68408
Si18     -0.06845   0.59577   1.18434
Si19      0.07690   0.59753   1.18429
Si20     -0.07354  -0.59749   0.68538
Si21     -0.12482   0.53508   0.82804
Si22      0.12547  -0.53661   1.32059
Si23     -0.11976  -0.53777   1.31250
Si24      0.12394   0.53839   0.81579
O1      0.50121   0.37875   0.23183
O2      0.60723   0.40302   0.44371
O3      0.57496   0.49289   0.18560
O4      0.62562   0.36738   0.10231
O5      0.50539   0.62011   0.73527
O6      0.38097   0.62766   0.60028
O7      0.39818   0.59678   0.94170
O8      0.43251   0.50352   0.69298
O9      0.62990   0.62579   0.60001
O10      0.61060   0.58973   0.94132
O11      0.57528   0.50238   0.68108
O12      0.39953   0.40893   0.44418
O13      0.43090   0.49683   0.17480
O14      0.37511   0.37286   0.10828
O15      0.25096   0.63208   0.48855
O16      0.31431   0.50960   0.54119
O17      0.34384   0.59395   0.26648
O18     -0.33901  -0.59832   0.76596
O19     -0.24605  -0.63809   0.98876
O20     -0.30665  -0.51464   1.03656
O21      0.34600  -0.59818   0.76754
O22      0.24794  -0.63178   0.97880
O23      0.31265  -0.50824   1.02515
O24     -0.24275   0.63134   0.47926
O25     -0.30632   0.50641   0.53303
O26     -0.33733   0.59245   0.26417
O27      0.14086   0.58915   0.64664
O28      0.13090   0.63714   0.31294
O29      0.18786   0.51402   0.38037
O30     -0.12830  -0.63794   0.81051
O31     -0.13694  -0.59024   1.14658
O32     -0.18733  -0.51577   0.88464
O33      0.12543  -0.63364   0.81461
O34      0.14258  -0.58656   1.14989
O35      0.18618  -0.51304   0.87323
O36     -0.13959   0.58357   0.65355
O37     -0.11956   0.63525   0.32253
O38     -0.18193   0.51366   0.36862
O39     -0.00008  -0.63495   0.68667
O40      0.06157  -0.51346   0.76285
O41      0.10194  -0.58790   0.48379
O42      0.00376   0.63559   1.18004
O43     -0.10204   0.58828   0.98832
O44     -0.05784   0.51462   1.25922
O45      0.10515   0.58982   0.98264
O46      0.06507   0.51743   1.26484
O47     -0.06366  -0.51854   0.77397
O48     -0.09958  -0.58732   0.48224
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD3003574 SiO2            R =  0.0122   26
#   3
#   8  8  8
#    4   9  15  20  25  32  39  44  49  55
#    4   9  15  21  27  32  37  43  49  55
#    4   8  16  18  27  30  37  42  50  52
#
#_framework_density    8.79
#
