data_PCOD3000828
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000828 R =  0.0179
Probable space group: P 42/M N M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a         15.6584
_cell_length_b         15.6584
_cell_length_c          5.4391
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1333.59
_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      0.13496   0.99652   0.01449
Si2      0.86653   0.00995  -0.00732
Si3      0.50475   0.62515   0.51959
Si4      0.49226   0.36135   0.48181
Si5      0.36629   0.48246   0.51681
Si6      0.62960   0.50238   0.49793
Si7      0.99236   0.13333   0.01640
Si8      0.01149   0.87165   0.00815
Si9     -0.10042   0.75613   0.25214
Si10      0.10101  -0.75198   0.27562
Si11     -0.25409   0.38706   0.74022
Si12      1.24978   0.59502   0.76443
Si13      0.60275   1.24877   0.23190
Si14      0.39416  -0.26145   0.25776
Si15      0.75406  -0.10336  -0.26063
Si16     -0.74848   0.10996  -0.23025
Si17      0.10751  -0.75064  -0.22358
Si18     -0.09786   0.75749  -0.24837
Si19      1.25166   0.59444   0.26189
Si20     -0.25537   0.39594   0.24086
Si21      0.38969  -0.25943   0.75969
Si22      0.60804   1.24520   0.72891
Si23     -0.75120   0.10834   0.26760
Si24      0.75334  -0.10214   0.23901
O1      0.11137   0.89630   0.00727
O2      0.18717   1.02889  -0.22330
O3      0.19080   1.02266   0.25205
O4      0.04448   1.04473   0.02855
O5      0.89248   0.10965  -0.00497
O6      0.81283  -0.01832  -0.24697
O7      0.81033  -0.01603   0.22953
O8      0.95529  -0.04218   0.00248
O9      0.45436   0.53571   0.51524
O10      0.60505   0.60205   0.52496
O11      0.47778   0.67871   0.27790
O12      0.47325   0.67970   0.75351
O13      0.39209   0.38281   0.51093
O14      0.54132   0.45119   0.45557
O15      0.51477   0.30294   0.24632
O16      0.52960   0.31229   0.71915
O17      0.31194   0.51242   0.75326
O18      0.31231   0.51104   0.27749
O19      0.67691   0.46404   0.73651
O20      0.68898   0.48267   0.26163
O21      1.01676   0.18850   0.25735
O22      1.02698   0.18464  -0.22056
O23     -0.01626   0.81623   0.24456
O24     -0.01385   0.81704  -0.23320
O25     -0.10167   0.70149   0.00069
O26     -0.09530   0.70139   0.50291
O27     -0.18341   0.81680   0.25502
O28      0.10451  -0.69567   0.02705
O29      0.09897  -0.69639   0.52485
O30      0.18548  -0.81079   0.27880
O31     -0.19912   0.39108   0.48962
O32     -0.19997   0.39663   0.99106
O33     -0.30334   0.29703   0.74215
O34      1.19592   0.59735   0.51144
O35      1.19492   0.58951   1.01452
O36      1.30603   0.68099   0.77345
O37      0.60741   1.19087   0.47743
O38      0.60119   1.19283  -0.01695
O39      0.68144   1.31487   0.23135
O40      0.38869  -0.20561   0.50732
O41      0.39651  -0.20494   0.01029
O42      0.31065  -0.32148   0.24705
O43      0.69839  -0.10800  -0.01127
O44      0.69845  -0.10081  -0.50978
O45      0.81780  -0.18410  -0.26381
O46     -0.69391   0.11163   0.02105
O47     -0.69520   0.10479  -0.48364
O48     -0.80477   0.19608  -0.23542
#
#_symmetry_space_group_name_H-M  P 42/M N M
#_symmetry_Int_Tables_number  136
#
#   Coordination Sequence :
#
# PCOD3000828 SiO2            R =  0.0179  136
#   2
#   8 16
#    4   7  10  12  12  12  12   0   0   0
#    4   7  10  13  13  12  12   0   0   0
#
#_framework_density   18.00
#
