data_PCOD1940005
_publ_section_title
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Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD1940005 R =  0.0175
Probable space group: P 63/M M C                          
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   24
_cell_length_a         21.7417
_cell_length_b         21.7417
_cell_length_c         10.8562
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4444.24
_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      0.14576  -0.00208   0.00106
Si2      0.00353   0.14804  -0.00244
Si3      0.85597   0.85415   0.00066
Si4      0.85576  -0.00321   0.49966
Si5      0.00245   0.85580   0.49781
Si6      0.14798   0.14711   0.49992
Si7      0.85727  -0.00170  -0.00132
Si8      0.00319   0.85318  -0.00035
Si9      0.14804   0.14700  -0.00210
Si10      0.14413  -0.00254   0.50143
Si11      0.00256   0.14608   0.49814
Si12      0.85316   0.85174   0.50017
Si13      0.14391  -0.00388   0.25010
Si14      0.00322   0.14721   0.24889
Si15     -0.14354  -0.14495   0.25030
Si16     -0.14417  -0.00217  -0.25050
Si17      0.00169  -0.14486  -0.25146
Si18      0.14835   0.14836  -0.25324
Si19      0.00217   0.14732  -0.25245
Si20      0.14366  -0.00170  -0.24842
Si21     -0.14772  -0.14860  -0.25006
Si22      0.00246  -0.14786   0.24829
Si23     -0.14265  -0.00205   0.25067
Si24      0.14650   0.14522   0.24929
O1      0.14818   0.07310  -0.00057
O2      0.18221  -0.00847   0.12602
O3      0.18138  -0.00835  -0.12516
O4      0.06352  -0.06412   0.00096
O5      0.06662   0.12949  -0.00432
O6      0.00939   0.19002   0.12370
O7      0.00722   0.18970  -0.12755
O8     -0.07084   0.07429  -0.00005
O9      0.92664   0.84793   0.00295
O10      0.87810   0.93681  -0.00492
O11      0.81215   0.82019   0.12572
O12      0.81169   0.81632  -0.12256
O13      0.92822   0.07230   0.49687
O14      0.81275  -0.01057   0.37438
O15      0.87533  -0.06557   0.50328
O16      0.81343  -0.00756   0.62433
O17     -0.07582   0.84611   0.49880
O18      0.06062   0.93926   0.49826
O19      0.01207   0.81944   0.37519
O20      0.01220   0.82161   0.62308
O21      0.15151   0.07494   0.50125
O22      0.06618   0.12830   0.50193
O23      0.18357   0.18873   0.37347
O24      0.18630   0.19169   0.62272
O25      0.81374  -0.00727  -0.12511
O26      0.81432  -0.01027   0.12475
O27      0.00938   0.81831  -0.12752
O28      0.01056   0.81643   0.12376
O29      0.18566   0.18936  -0.12685
O30      0.18387   0.18816   0.12469
O31      0.17887  -0.01149   0.37621
O32      0.17841  -0.01158   0.62697
O33      0.00963   0.19004   0.37414
O34      0.00641   0.18891   0.62205
O35      0.81102   0.81831   0.37338
O36      0.80940   0.81495   0.62463
O37      0.06148  -0.06456   0.24539
O38      0.14851   0.07230   0.25148
O39     -0.07254   0.07512   0.25012
O40      0.06491   0.12673   0.24905
O41     -0.07438  -0.15381   0.24917
O42     -0.11931  -0.06172   0.25202
O43     -0.07086   0.07256  -0.25106
O44     -0.12668  -0.06608  -0.25060
O45      0.06085  -0.06181  -0.24626
O46     -0.07558  -0.15229  -0.25301
O47      0.06708   0.13140  -0.25314
O48      0.14943   0.07491  -0.25355
#
#_symmetry_space_group_name_H-M  P 63/M M C                          
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1    12i     0.1652   0.0000   0.0000
#    2    12j     0.1501   0.0049   0.2500
#
#   Coordination Sequence :
#
# PCOD1940005 SiO2            R =  0.0175  194
#   1
#  24
#    4   8  11  12  12  12  12  12  12  12
#
#_framework_density    5.40
#
