data_PCOD3004896
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3004896 R =  0.0166
Probable space group: P M N 21
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   16
_cell_length_a         13.8645
_cell_length_b         21.3705
_cell_length_c          7.5939
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2250.00
_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      0.25957   0.07370   0.40163
Si2      0.24720   0.92383   0.88784
Si3      0.75847   0.92092   0.88078
Si4      0.74772   0.07008   0.37971
Si5      0.11068  -0.07601   0.17551
Si6      0.39542   0.07321   0.69051
Si7      0.61114   0.07308   0.67167
Si8     -0.10661  -0.07801   0.17377
Si9      0.11345   0.07451   0.15974
Si10      0.39475  -0.07722   0.65666
Si11      0.60965  -0.07751   0.65505
Si12     -0.10235   0.07241   0.15327
Si13     -0.21399  -0.07057   0.50466
Si14      0.72230   0.06325   0.99778
Si15      0.29155   0.06284   1.02451
Si16      0.22102  -0.06908   0.50771
O1      0.31851   0.10592   0.55942
O2      0.15740   0.10276   0.34109
O3      0.23377   0.00388   0.46420
O4      0.32574   0.06791   0.22694
O5      0.34878   0.89236   0.83284
O6      0.27356   0.99178   0.96444
O7      0.18419   0.92690   0.70902
O8      0.18403   0.89072   1.03878
O9      0.65486   0.89148   0.83125
O10      0.73659   0.99193   0.93729
O11      0.82364   0.92166   0.70468
O12      0.81994   0.88963   1.03659
O13      0.68205   0.10361   0.52640
O14      0.84941   0.10218   0.32880
O15      0.77524   0.00235   0.45781
O16      0.68614   0.06343   0.19981
O17      0.00260  -0.10067   0.13929
O18      0.11591  -0.00092   0.16419
O19      0.14488  -0.09765   0.36974
O20      0.50235   0.09738   0.64287
O21      0.39266  -0.00189   0.66948
O22      0.36854   0.09270   0.88964
O23      0.61263  -0.00227   0.66449
O24      0.64816   0.09567   0.86330
O25     -0.10780  -0.00280   0.16319
O26     -0.13966  -0.10083   0.36740
O27      0.00521   0.09825   0.12563
O28      0.18784   0.09707   0.00832
O29      0.50215  -0.10284   0.62488
O30      0.32686  -0.10008   0.49555
O31      0.67866  -0.09978   0.49501
O32     -0.17173   0.09485  -0.00656
#
#_symmetry_space_group_name_H-M  P M N 21
#_symmetry_Int_Tables_number   31
#
#   Coordination Sequence :
#
# PCOD3004896 SiO2            R =  0.0166   31
#   3
#   8  4  4
#    4   8  13  19  27  30  38  40  47  54
#    4   9  14  20  25  31  37  43  48  50
#    4   7  12  20  25  29  37  41  46  54
#
#_framework_density    7.11
#
