data_PCOD3101399
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3101399 R =  0.0196
Probable space group: P -4 2 M
;
_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   21
_cell_length_a         10.5546
_cell_length_b         10.5546
_cell_length_c         27.3518
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3046.98
_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      0.00197   0.00019   0.49887
Si2     -0.10094  -0.09952   0.59036
Si3      0.10110   0.10089   0.59028
Si4     -0.09952   0.09714  -0.59267
Si5      0.10209  -0.10457  -0.59201
Si6      0.36699  -0.00170  -0.57897
Si7     -0.36478  -0.00713  -0.57829
Si8      0.00292  -0.36633   0.57866
Si9     -0.00554   0.36575   0.57807
Si10     -0.36690   0.00408   0.57817
Si11      0.36471  -0.00423   0.57855
Si12     -0.00367  -0.36890  -0.57941
Si13     -0.00089   0.36283  -0.58009
Si14     -0.37738   0.18167  -0.49317
Si15      0.37243  -0.18517  -0.49172
Si16      0.17813   0.37034   0.49159
Si17     -0.18073  -0.37076   0.49271
Si18      0.36621   0.17852   0.49194
Si19     -0.37122  -0.18327   0.49314
Si20     -0.18504   0.37201  -0.49270
Si21      0.18271  -0.37758  -0.49259
O1     -0.08908  -0.08750   0.53165
O2      0.09218   0.08905   0.53144
O3     -0.08714   0.08989   0.46614
O4      0.09016  -0.09196   0.46678
O5     -0.00035   0.00113   0.61225
O6     -0.06133  -0.24396   0.60317
O7     -0.24491  -0.05999   0.60345
O8      0.06179   0.24538   0.60298
O9      0.24482   0.06192   0.60415
O10      0.00209  -0.00351  -0.61404
O11     -0.24386   0.05606  -0.60436
O12     -0.06305   0.24155  -0.60632
O13      0.24691  -0.06744  -0.60496
O14      0.06264  -0.24882  -0.60497
O15      0.38978  -0.06074  -0.52506
O16      0.50150  -0.00366  -0.60712
O17      0.33796   0.14428  -0.56446
O18     -0.38983   0.05417  -0.52502
O19     -0.34081  -0.15369  -0.56347
O20     -0.05443  -0.39044   0.52462
O21     -0.00392  -0.50062   0.60698
O22      0.15016  -0.34502   0.56353
O23      0.05362   0.39217   0.52441
O24     -0.15204   0.33870   0.56330
O25     -0.39055  -0.05559   0.52447
O26     -0.50084  -0.00006   0.60670
O27     -0.34349   0.15074   0.56313
O28      0.38647   0.05307   0.52436
O29      0.33833  -0.15096   0.56422
O30      0.05831  -0.39475  -0.52612
O31     -0.00434  -0.50256  -0.60822
O32     -0.14907  -0.34020  -0.56368
O33     -0.06052   0.38531  -0.52625
O34      0.14592   0.33968  -0.56470
O35     -0.26332   0.25918  -0.51800
O36     -0.50657   0.26050  -0.50057
O37      0.25802  -0.26123  -0.51696
O38      0.50155  -0.26495  -0.49824
O39      0.24784   0.25087   0.51613
O40      0.26427   0.49468   0.49983
O41     -0.25361  -0.25452   0.51811
O42     -0.26298  -0.49802   0.50011
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD3101399 SiO2            R =  0.0196  111
#   4
#   1  4  8  8
#    4   8  16  16  28  40  40  40  64  64
#    4  10  16  20  32  38  41  45  58  66
#    4   9  16  22  28  35  42  48  52  62
#    4   9  15  21  26  32  40  47  54  60
#
#_framework_density    6.89
#