data_PCOD1940021
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD1940021 R =  0.0172
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         24.9946
_cell_length_b         24.9946
_cell_length_c          5.4264
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2935.85
_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      0.86383   0.72862   0.99496
Si2     -0.73055   0.13336   0.99719
Si3      0.86339   0.13310   0.99820
Si4      0.13421  -0.72959   0.49061
Si5      0.72747   0.86243   0.49825
Si6      0.13497   0.86419   0.49729
Si7      0.72717   0.86263  -0.00020
Si8      0.13448  -0.72962  -0.01041
Si9      0.13425   0.86344  -0.00364
Si10     -0.73061   0.13389   0.49632
Si11      0.86449   0.72865   0.49465
Si12      0.86397   0.13324   0.50098
Si13      0.83799  -0.00219   0.00279
Si14      0.00048   0.83748  -0.00182
Si15     -0.83673  -0.83630  -0.00386
Si16     -0.84279  -0.00121   0.50308
Si17     -0.00101  -0.84078   0.49690
Si18      0.83688   0.83713   0.49665
Si19     -0.84269  -0.00132   0.00340
Si20     -0.00134  -0.84114  -0.00617
Si21      0.83616   0.83702  -0.00279
Si22      0.83749  -0.00226   0.50355
Si23      0.00076   0.83757   0.49574
Si24     -0.83665  -0.83623   0.49370
O1      0.84466   0.68812   0.74445
O2      0.84385   0.68815   1.24510
O3      0.83114   0.77018   0.99339
O4      0.93793   0.77137   0.99841
O5     -0.69024   0.15218   0.74659
O6     -0.69005   0.15239   1.24666
O7     -0.77524   0.05942   1.00116
O8     -0.77023   0.16814   0.99679
O9      0.84279   0.15322   0.74920
O10      0.84382   0.15317   1.25016
O11      0.83176   0.05894   1.00069
O12      0.93753   0.16502   0.99438
O13      0.15296  -0.68932   0.24024
O14      0.06036  -0.77389   0.49529
O15      0.16924  -0.76893   0.49285
O16      0.15379  -0.68903   0.74049
O17      0.68657   0.84291   0.24946
O18      0.76882   0.82948   0.49579
O19      0.77040   0.93649   0.50131
O20      0.68715   0.84275   0.74868
O21      0.15669   0.84571   0.24700
O22      0.06058   0.82913   0.49645
O23      0.15642   0.84515   0.74675
O24      0.16374   0.93791   0.49968
O25      0.76843   0.82965   0.00020
O26      0.77060   0.93678   0.00151
O27      0.06063  -0.77446  -0.00977
O28      0.16969  -0.76885  -0.00625
O29      0.05983   0.82825  -0.00218
O30      0.16276   0.93721  -0.00014
O31     -0.77551   0.06004   0.49907
O32     -0.76961   0.16937   0.49503
O33      0.83195   0.77032   0.49824
O34      0.93853   0.77110   0.49375
O35      0.83189   0.05910   0.50329
O36      0.93811   0.16568   0.50346
O37      0.87262  -0.00214   0.25376
O38      0.87280  -0.00253  -0.24764
O39      0.00243   0.87373   0.24693
O40      0.00172   0.87265  -0.25287
O41     -0.87229  -0.87144   0.24513
O42     -0.87159  -0.87074  -0.25553
O43     -0.87780  -0.00127   0.25284
O44     -0.87751  -0.00094   0.75321
O45     -0.00197  -0.87589   0.24596
O46     -0.00121  -0.87651   0.74533
O47      0.87124   0.87220   0.24620
O48      0.87077   0.87247   0.74745
#
#_symmetry_space_group_name_H-M  P 63/M M C                          
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1    12k     0.8590   0.7181   0.9981
#    2    12i     0.8413   0.0000   0.0000
#
#   Coordination Sequence :
#
# PCOD1940021 SiO2            R =  0.0172  194
#   1
#  24
#    4   8  12  16  20  23  24  24   0   0
#
#_framework_density    8.17
#
