data_PCOD3103838
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiO2           PCOD3103838 R =  0.0105
Probable space group: P -4 21 M
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_chemical_formula_sum  "Si O2"
_cell_formula_units_Z   26
_cell_length_a          9.6390
_cell_length_b          9.6390
_cell_length_c         32.6086
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3029.64
_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      0.00268   0.00777   0.50096
Si2      0.50056   0.50616   0.50113
Si3      0.20151  -0.08331   0.43033
Si4     -0.20266   0.08367   0.43029
Si5     -0.07544  -0.20145  -0.42730
Si6      0.08415   0.20604  -0.42935
Si7      0.29615   0.42348  -0.42996
Si8      0.71204   0.59061  -0.42941
Si9      0.58394   0.30226   0.43279
Si10      0.41974   0.71264   0.42907
Si11      0.10088  -0.19105   0.35203
Si12     -0.09792   0.19642   0.35347
Si13     -0.19050  -0.10360  -0.34900
Si14      0.19656   0.09603  -0.35320
Si15      0.40797   0.30384  -0.35519
Si16      0.60304   0.69183  -0.35067
Si17      0.69184   0.40662   0.35570
Si18      0.30617   0.60372   0.35200
Si19      0.41023   0.30783   0.35968
Si20     -0.41165  -0.29795   0.35375
Si21      0.30680  -0.41096  -0.35494
Si22     -0.29777   0.41010  -0.35695
Si23      0.09246   0.80108  -0.35167
Si24      0.91383   0.19161  -0.35537
Si25      0.19370   0.09300   0.35677
Si26      0.80376   0.91270   0.35567
O1      0.11880  -0.06438   0.47273
O2     -0.12513   0.05953   0.47318
O3     -0.05381  -0.10647   0.53285
O4      0.06648   0.13635   0.52615
O5      0.56689   0.37800   0.47634
O6      0.44712   0.62486   0.47012
O7      0.36892   0.45041   0.52652
O8      0.61792   0.57196   0.53037
O9      0.12734  -0.19622   0.40100
O10      0.19973   0.06155   0.40533
O11      0.35809  -0.13508   0.43880
O12     -0.11671   0.19314   0.40275
O13     -0.35478   0.14783   0.43826
O14     -0.21220  -0.05840   0.40422
O15     -0.19065  -0.13179  -0.39782
O16      0.06438  -0.21275  -0.40045
O17     -0.13502  -0.35198  -0.44014
O18      0.14165   0.36203  -0.43493
O19      0.19341   0.11720  -0.40235
O20     -0.05996   0.20148  -0.40424
O21      0.38258   0.30997  -0.40413
O22      0.29160   0.56553  -0.40376
O23      0.63738   0.70024  -0.39918
O24      0.71908   0.44492  -0.40509
O25      0.69241   0.38882   0.40495
O26      0.43829   0.29981   0.40842
O27      0.30666   0.63492   0.40072
O28      0.56046   0.72114   0.40227
O29      0.17480  -0.05415   0.33380
O30      0.16817  -0.32904   0.33240
O31     -0.06418  -0.18344   0.34540
O32      0.06606   0.19196   0.34436
O33     -0.17012   0.33629   0.33700
O34     -0.17308   0.06200   0.33423
O35     -0.18296   0.06193  -0.34306
O36     -0.05525  -0.17657  -0.32943
O37     -0.32873  -0.17234  -0.32992
O38      0.33781   0.16592  -0.33660
O39      0.06323   0.17326  -0.33385
O40      0.19065  -0.06713  -0.34285
O41      0.57311   0.30844  -0.34813
O42      0.33576   0.43870  -0.33499
O43      0.67528   0.55373  -0.33284
O44      0.43751   0.68731  -0.34512
O45      0.55826   0.32786   0.33726
O46      0.68635   0.56960   0.34522
O47      0.31397   0.43761   0.34717
O48      0.44092   0.67591   0.33193
O49      0.33753   0.16687   0.34406
O50     -0.33465  -0.15979   0.33797
O51      0.16835  -0.33950  -0.33708
O52     -0.15892   0.33409  -0.34083
#
#_symmetry_space_group_name_H-M  P -4 21 M
#_symmetry_Int_Tables_number  113
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.5000
#    2     8f     0.1934  -0.0697   0.4383
#    3     8f     0.0500  -0.2220   0.3530
#    4     8f     0.4250   0.2951   0.3581
#
#   Coordination Sequence :
#
# PCOD3103838 SiO2            R =  0.0105  113
#   4
#   2  8  8  8
#    4  12  16  32  36  44  56  68  64   0
#    4   9  18  28  38  46  53  63  72   0
#    4   8  15  28  37  47  60  67  74   0
#    4   9  15  26  40  49  57  67  73   0
#
#_framework_density    8.58
#
