data_PCOD3001752
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3001752 R =  0.0194
Probable space group: P -4 M 2
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   21
_cell_length_a         12.5973
_cell_length_b         12.5973
_cell_length_c         21.6399
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3434.09
_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      0.49380   0.50086   0.50073
Si2      0.37733   0.50618   0.38693
Si3     -0.38757   0.49887   0.38650
Si4      0.50157  -0.38060  -0.38644
Si5      0.49937   0.38387  -0.38504
Si6      0.31522  -0.29008  -0.43771
Si7     -0.31924   0.29093  -0.43598
Si8     -0.29740  -0.31880   0.44433
Si9      0.28864   0.32306   0.44008
Si10      0.31520   0.29806  -0.43332
Si11     -0.31922  -0.28721  -0.43081
Si12     -0.29606   0.31849   0.43828
Si13      0.28854  -0.30907   0.43553
Si14      0.36449  -0.11523  -0.51523
Si15     -0.37581   0.12244  -0.51612
Si16     -0.12454  -0.37093   0.52362
Si17      0.11944   0.37394   0.52059
Si18      0.37017   0.12885  -0.51411
Si19     -0.38160  -0.12099  -0.51444
Si20     -0.12493   0.37545   0.51970
Si21      0.12005  -0.37192   0.51681
O1      0.38702   0.51091   0.46154
O2      0.59992   0.48980   0.46076
O3      0.48991   0.39403   0.54047
O4      0.50951   0.60809   0.53928
O5      0.31290   0.39633   0.38057
O6      0.49469   0.50131   0.35796
O7      0.31816   0.61831   0.37650
O8     -0.32401   0.38886   0.37803
O9     -0.32474   0.60978   0.38460
O10      0.38984  -0.31969  -0.37970
O11      0.60846  -0.31540  -0.37166
O12      0.50172  -0.49791  -0.35701
O13      0.38777   0.32453  -0.37385
O14      0.60852   0.31951  -0.37680
O15      0.32047  -0.16384  -0.45107
O16      0.35100  -0.34494  -0.50225
O17      0.19305  -0.32456  -0.42820
O18     -0.33018   0.16579  -0.45109
O19     -0.35622   0.35248  -0.49837
O20     -0.19630   0.32214  -0.42628
O21     -0.17172  -0.32756   0.45880
O22     -0.35596  -0.35294   0.50793
O23     -0.33005  -0.19643   0.43296
O24      0.16312   0.32756   0.45571
O25      0.34798   0.35890   0.50320
O26      0.32266   0.20053   0.43030
O27      0.32652   0.17327  -0.44893
O28      0.19153   0.32765  -0.42382
O29     -0.33652  -0.16391  -0.44903
O30     -0.19536  -0.31684  -0.42249
O31     -0.17162   0.33396   0.45452
O32     -0.32445   0.19442   0.42965
O33      0.16431  -0.32546   0.45212
O34      0.31513  -0.18425   0.42849
O35      0.33257   0.00765  -0.52233
O36      0.49132  -0.12854  -0.51647
O37     -0.34392  -0.00041  -0.52498
O38     -0.50264   0.13529  -0.51614
O39     -0.00158  -0.33783   0.52845
O40     -0.13621  -0.49782   0.52503
O41     -0.00313   0.34035   0.52872
O42      0.12963   0.50098   0.51804
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Coordination Sequence :
#
# PCOD3001752 SiO2            R =  0.0194  115
#   4
#   1  4  8  8
#    4   8   8   8  16  20  32  32  32   0
#    4  10  10  12  19  27  32  30  34   0
#    4   8  12  15  19  25  28  34  38   0
#    4   8  12  16  19  24  31  35  37   0
#
#_framework_density    6.12
#
