data_PCOD3000993
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3000993 R =  0.0173
Probable space group: P 4
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   19
_cell_length_a         10.4515
_cell_length_b         10.4515
_cell_length_c         23.3455
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2550.13
_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      0.00432   0.49930   0.58819
Si2      0.49945  -0.00552   0.58136
Si3      0.02709   0.36506   0.47813
Si4     -0.02161  -0.36299   0.47799
Si5     -0.36741   0.04028   0.47174
Si6      0.36494  -0.03943   0.47201
Si7     -0.22258   0.25003   0.50568
Si8      0.22526  -0.24627   0.50542
Si9     -0.21809  -0.17636   0.48889
Si10      0.21867   0.17076   0.48964
Si11      0.62003  -0.25005   0.58774
Si12     -0.61517   0.23636   0.58727
Si13      0.25916   0.61780   0.61466
Si14     -0.25008  -0.62006   0.61686
Si15     -0.13540  -0.14763   0.60858
Si16      0.13941   0.13964   0.60829
Si17      0.14823  -0.13699   0.61584
Si18     -0.14325   0.13232   0.61368
Si19      0.50435   0.49256   0.61942
O1      0.04230   0.38199   0.54646
O2      0.12756   0.54037   0.62520
O3     -0.03453   0.61556   0.54623
O4     -0.11778   0.45689   0.62574
O5      0.37597  -0.02244   0.54036
O6      0.52931  -0.13868   0.61336
O7      0.62073   0.01933   0.54013
O8      0.47055   0.12474   0.61592
O9     -0.10457   0.29057   0.46537
O10      0.15006   0.28608   0.45626
O11      0.00795   0.50178   0.44762
O12      0.10519  -0.28036   0.46523
O13     -0.14844  -0.29164   0.45548
O14     -0.33131   0.18942   0.46471
O15     -0.25514  -0.05433   0.44994
O16     -0.50190   0.00266   0.44286
O17      0.33518  -0.18953   0.46410
O18      0.25015   0.04996   0.44875
O19     -0.16592   0.13620   0.54540
O20     -0.27300   0.36000   0.54876
O21      0.17263  -0.13507   0.54745
O22      0.27536  -0.36029   0.54631
O23     -0.12462  -0.12961   0.54003
O24     -0.34760  -0.21863   0.52133
O25      0.12601   0.11916   0.54006
O26      0.35175   0.20605   0.52091
O27      0.75475  -0.25159   0.62176
O28      0.55175  -0.38700   0.58183
O29     -0.75060   0.24426   0.62032
O30     -0.53984   0.36997   0.58255
O31      0.37444   0.54591   0.64781
O32      0.24509   0.75886   0.64280
O33     -0.23759  -0.76345   0.64234
O34     -0.36709  -0.55264   0.65099
O35      0.00553  -0.18439   0.63092
O36     -0.17219  -0.01051   0.63603
O37      0.17680   0.00564   0.63830
O38     -0.00106   0.17777   0.63079
#
#_symmetry_space_group_name_H-M  P 4
#_symmetry_Int_Tables_number   75
#
#   Coordination Sequence :
#
# PCOD3000993 SiO2            R =  0.0173   75
#   6
#   2  4  4  4  4  1
#    4   8  14  26  26  28  42  50  52  60
#    4   9  15  20  25  33  37  43  52  56
#    4   9  13  21  28  30  40  44  48  59
#    4   9  18  22  28  34  44  49  55  61
#    4   9  14  21  31  36  37  46  58  63
#    4  12  20  20  28  40  44  48  56  60
#
#_framework_density    7.45
#
