data_PCOD2130001
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiAlO4         PCOD2130001 R =  0.0212
Probable space group: P 41 3 2                            
;
_chemical_formula_sum  "Si Al O4"
_cell_formula_units_Z   56
_cell_length_a         24.5274
_cell_length_b         24.5274
_cell_length_c         24.5274
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume         14755.53
_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
Al1      0.20573   0.20769   0.20614
Al2      0.29383   0.79537   0.70842
Al3      0.79406   0.70718   0.29346
Al4      0.70791   0.29412   0.79225
Al5      0.95827   0.45562   0.04406
Al6      0.54273   0.54177   0.54175
Al7      0.45626   0.04527   0.95578
Al8      0.04502   0.95548   0.45730
Si9      0.12707   0.12807   0.12640
Si10      0.37370  -0.12792   0.62699
Si11     -0.12626   0.62864   0.37334
Si12      0.62941   0.37209  -0.12645
Si13     -0.12138   0.37691   0.12364
Si14     -0.37884  -0.37831  -0.37834
Si15      0.37783   0.12461  -0.12474
Si16      0.12507  -0.12387   0.37871
Si17      0.54828   0.29877  -0.08703
Si18     -0.04501  -0.29959   0.41150
Si19     -0.54806   0.79731   0.58801
Si20      1.04914   0.20184   0.08481
Si21     -0.08695   0.54848   0.30113
Si22      0.41724  -0.04912  -0.30129
Si23      0.58860  -0.54933   0.79852
Si24      0.08828   1.04726   0.19961
Si25      0.30253  -0.08870   0.54622
Si26     -0.29902   0.41348  -0.04484
Si27      0.79939   0.58950  -0.54844
Si28      0.19957   0.09000   1.04585
Si29      0.05285   0.79661   0.33627
Si30     -0.54806  -0.79562  -0.16303
Si31      0.54977  -0.29725  -0.33779
Si32     -0.04685   0.29842   0.16357
Si33      0.29676   0.16444  -0.05122
Si34     -0.29908  -0.33585   0.54821
Si35     -0.79483  -0.16460  -0.54961
Si36      0.79884   0.33498   0.04949
Si37     -0.33738   0.54834  -0.29826
Si38      0.16462  -0.05089   0.29834
Si39      0.33989   0.05163   0.79406
Si40     -0.15933  -0.55062  -0.79537
Si41      0.05891   0.05057   0.37978
Si42      0.44459  -0.04970   0.87854
Si43     -0.05601   0.54949   0.12177
Si44      0.55732   0.44756  -0.37943
Si45      0.37684   0.05817   0.04910
Si46      0.87894   0.44274  -0.04943
Si47      0.12392  -0.05793   0.55051
Si48     -0.37894   0.55774   0.44713
Si49      0.05392   0.37885   0.05690
Si50     -0.04815   0.87682   0.44253
Si51      0.55146   0.12266  -0.05451
Si52      0.44858  -0.38038   0.55859
Si53     -0.19841   0.30789  -0.12983
Si54     -0.30202  -0.30540  -0.62997
Si55      0.30052   0.19259   0.12809
Si56      0.20112  -0.19353   0.62900
Si57     -0.19128   0.62827   0.19929
Si58      0.19458   0.12801   0.29991
Si59     -0.30384  -0.62845  -0.30355
Si60      0.30828  -0.12567  -0.19885
Si61      0.12938   0.30412   0.19463
Si62      0.62881   0.19925  -0.19165
Si63     -0.12708  -0.19862   0.30498
Si64     -0.62766  -0.29982  -0.30379
Al65      0.23244  -0.04807   0.46836
Al66      0.26823   0.04859   0.96814
Al67     -0.22941   0.45154   0.03301
Al68      0.72970   0.54806  -0.47121
Al69      0.47024   0.23172  -0.04533
Al70      0.97192   0.27049   0.04526
Al71      0.03408  -0.23183   0.45264
Al72     -0.47153   0.72958   0.54441
Al73     -0.04505   0.47050   0.23182
Al74      0.04862   0.96998   0.27022
Al75      0.45735   0.02927  -0.23184
Al76      0.54511  -0.47193   0.73051
Al77     -0.29485   0.48011  -0.22114
Al78     -0.20220  -0.47982  -0.71902
Al79      0.20420   0.01848   0.21915
Al80      0.30059  -0.01862   0.71729
Al81     -0.01766   0.72039   0.29456
Al82      0.02164   0.22091   0.20392
Al83     -0.47895  -0.71905  -0.20317
Al84      0.48200  -0.21960  -0.29602
Al85      0.22106   0.20537   0.01910
Al86      0.72136   0.29590  -0.02004
Al87     -0.22085  -0.29415   0.47923
Al88     -0.71727  -0.20535  -0.47963
Al89      0.45207  -0.38000  -0.31795
Al90      0.05085   0.38310   0.18080
Al91     -0.45021   0.11930   0.82205
Al92      0.95441   0.87906   0.32009
Al93     -0.31930   0.45141  -0.38232
Al94      0.18099   0.04738   0.38064
Al95      0.82355  -0.45475   0.12254
Al96      0.32168   0.95495   0.87938
Al97     -0.38218  -0.32012   0.44969
Al98      0.37941   0.17977   0.04684
Al99      0.12198   0.81944  -0.45210
Al100      0.88191   0.32083   0.95059
Al101     -0.63040   0.69969   0.57411
Al102      0.13366  -0.69911   0.07078
Al103     -0.12932  -0.20183  -0.57232
Al104      0.63036   0.20202  -0.06954
Al105      0.20513  -0.07121   0.62969
Al106     -0.20183  -0.56912  -0.13008
Al107     -0.70319   0.07102   0.12890
Al108      0.70147   0.57219  -0.63194
Al109     -0.56887  -0.13090  -0.20131
Al110     -0.07014   0.63070   0.20191
Al111      0.57304  -0.63236   0.69974
Al112      0.07257   0.13041  -0.70236
O1      0.16343   0.16668   0.16495
O2      0.26477   0.22813   0.16993
O3      0.22816   0.17197   0.26472
O4      0.17226   0.26766   0.22819
O5      0.33446   0.83703   0.66615
O6      0.23530   0.77218   0.67320
O7      0.27206   0.83176   0.76675
O8      0.33057   0.73732   0.73054
O9      0.83581   0.66682   0.33591
O10      0.77373   0.67090   0.23454
O11      0.82918   0.76624   0.27121
O12      0.73417   0.72885   0.32740
O13      0.66873   0.33676   0.83475
O14      0.67116   0.23497   0.77342
O15      0.76806   0.27287   0.82611
O16      0.72920   0.32772   0.73209
O17      0.92246   0.47722  -0.01464
O18      0.91713   0.41393   0.08553
O19      0.97993   0.51452   0.07972
O20      1.01779   0.42120   0.02213
O21      0.57770   0.52275   0.48168
O22      0.48214   0.57612   0.52286
O23      0.52307   0.48130   0.57589
O24      0.58341   0.58346   0.58403
O25      0.47900  -0.01381   0.92116
O26      0.41599   0.08671   0.91294
O27      0.41906   0.02307   1.01341
O28      0.51505   0.07990   0.97936
O29     -0.01450   0.92040   0.47802
O30      0.08675   0.91382   0.41618
O31      0.02414   1.01510   0.42248
O32      0.08015   0.97699   0.51647
O33      0.09889   0.16032   0.07631
O34      0.07855   0.09790   0.15935
O35      0.16124   0.07946   0.09773
O36      0.34227  -0.07810   0.59718
O37      0.42450  -0.10047   0.65881
O38      0.39954  -0.16446   0.57865
O39     -0.07715   0.60006   0.34001
O40     -0.09624   0.66107   0.42228
O41     -0.15955   0.57929   0.40169
O42      0.60101   0.33665  -0.07871
O43      0.65999   0.42150  -0.09522
O44      0.58039   0.40031  -0.16043
O45     -0.08809   0.34838   0.17297
O46     -0.15047   0.32798   0.09035
O47     -0.16966   0.41124   0.15245
O48     -0.41122  -0.34914  -0.32893
O49     -0.32969  -0.41141  -0.34930
O50     -0.35027  -0.32905  -0.41159
O51      0.34812   0.17260  -0.09072
O52      0.32948   0.09184  -0.15529
O53      0.41101   0.15438  -0.17329
O54      0.17378  -0.09010   0.34988
O55      0.09224  -0.15180   0.32857
O56      0.15355  -0.17362   0.41113
O57      0.50522   0.29434  -0.03741
O58      0.57087   0.23710  -0.08996
O59      0.51727   0.31850  -0.14164
O60     -0.00113  -0.29431   0.46005
O61     -0.01486  -0.31743   0.35598
O62     -0.07056  -0.23904   0.40922
O63     -0.50619   0.79249   0.53756
O64     -0.57062   0.73557   0.59189
O65     -0.51614   0.81706   0.64193
O66      1.00471   0.20688   0.03663
O67      1.01850   0.18589   0.14089
O68      1.07502   0.26220   0.08614
O69     -0.03773   0.50550   0.29438
O70     -0.09009   0.57299   0.24010
O71     -0.14146   0.51697   0.31968
O72      0.46608  -0.00563  -0.29424
O73      0.41360  -0.07277  -0.24001
O74      0.36262  -0.01702  -0.31934
O75      0.53829  -0.50732   0.79301
O76      0.59140  -0.57383   0.73761
O77      0.64306  -0.51672   0.81554
O78      0.03926   1.00440   0.20764
O79      0.14242   1.01411   0.18215
O80      0.09265   1.07234   0.26021
O81      0.29536  -0.03988   0.50270
O82      0.24185  -0.09193   0.57133
O83      0.32041  -0.14400   0.51550
O84     -0.29154   0.46266  -0.00182
O85     -0.31425   0.35819  -0.01262
O86     -0.23906   0.41100  -0.07173
O87      0.79286   0.54016  -0.50524
O88      0.73873   0.59204  -0.57368
O89      0.81646   0.64417  -0.51633
O90      0.20484   0.04137   1.00189
O91      0.18123   0.14549   1.01568
O92      0.26079   0.09181   1.07017
O93      0.04579   0.75381   0.28679
O94     -0.00846   0.82055   0.33927
O95      0.07082   0.76440   0.39074
O96     -0.54259  -0.75188  -0.21189
O97     -0.56556  -0.76434  -0.10792
O98     -0.48771  -0.82157  -0.16137
O99      0.54556  -0.25304  -0.28925
O100      0.48854  -0.32119  -0.33780
O101      0.56600  -0.26713  -0.39392
O102     -0.04207   0.25386   0.21179
O103      0.01367   0.32402   0.16340
O104     -0.06373   0.26767   0.10800
O105      0.25416   0.21384  -0.04440
O106      0.32087   0.16030   0.00984
O107      0.26444   0.11004  -0.06965
O108     -0.25663  -0.28627   0.54126
O109     -0.32399  -0.33924   0.48746
O110     -0.26647  -0.39023   0.56584
O111     -0.75173  -0.21376  -0.54236
O112     -0.81895  -0.16112  -0.48849
O113     -0.76332  -0.11003  -0.56826
O114      0.75733   0.28442   0.04139
O115      0.76447   0.38825   0.06721
O116      0.82388   0.34030  -0.01129
O117     -0.28795   0.54338  -0.25502
O118     -0.33801   0.48728  -0.32276
O119     -0.39230   0.56393  -0.26595
O120      0.21353  -0.04348   0.25489
O121      0.16039   0.01018   0.32245
O122      0.10994  -0.06798   0.26609
O123      0.29258   0.04577   0.74880
O124      0.34033  -0.00880   0.82017
O125      0.39629   0.06745   0.76400
O126     -0.20892  -0.54312  -0.75266
O127     -0.10499  -0.56958  -0.76357
O128     -0.15398  -0.48917  -0.81847
O129      0.11679   0.06375   0.40862
O130      0.06203   0.01463   0.32477
O131      0.03780   0.10868   0.35691
O132      0.38617  -0.06073   0.90701
O133      0.44287  -0.01582   0.82228
O134      0.46500  -0.10897   0.85834
O135     -0.06044   0.51478   0.17743
O136     -0.03558   0.60844   0.14267
O137     -0.11357   0.56135   0.09175
O138      0.61555   0.43522  -0.40775
O139      0.55711   0.48377  -0.32469
O140      0.53637   0.38871  -0.35853
O141      0.40718   0.11521   0.06217
O142      0.35615   0.03619   0.10762
O143      0.32121   0.06236   0.01452
O144      0.82461   0.43911  -0.01272
O145      0.90850   0.38588  -0.06479
O146      0.85713   0.46550  -0.10736
O147      0.17841  -0.06058   0.51392
O148      0.14564  -0.03627   0.60870
O149      0.09453  -0.11572   0.56277
O150     -0.40845   0.61502   0.43316
O151     -0.32417   0.56088   0.48318
O152     -0.35721   0.53598   0.38885
O153      0.06591   0.40774   0.11489
O154      0.01959   0.32283   0.05772
O155      0.11315   0.36013   0.03518
O156     -0.06182   0.90580   0.38490
O157     -0.01192   0.82209   0.44048
O158     -0.10711   0.85644   0.46389
O159      0.51628   0.17808  -0.05748
O160      0.61023   0.14326  -0.03303
O161      0.56451   0.09387  -0.11235
O162      0.43749  -0.40805   0.61745
O163      0.48315  -0.32460   0.55760
O164      0.38876  -0.36047   0.53944
O165     -0.23493   0.30932  -0.07529
O166     -0.18573   0.36636  -0.15744
O167     -0.13989   0.28634  -0.10863
O168     -0.26629  -0.30776  -0.57488
O169     -0.36060  -0.28415  -0.60885
O170     -0.31495  -0.36325  -0.65903
O171      0.26710   0.18938   0.07170
O172      0.35927   0.21388   0.10713
O173      0.31264   0.13490   0.15772
O174      0.18885  -0.13546   0.65779
O175      0.23735  -0.19138   0.57423
O176      0.14262  -0.21490   0.60761
O177     -0.13433   0.65836   0.18519
O178     -0.18708   0.57367   0.23560
O179     -0.21243   0.60466   0.14152
O180      0.19137   0.07334   0.26361
O181      0.21615   0.10619   0.35824
O182      0.13722   0.15724   0.31415
O183     -0.30606  -0.57385  -0.26709
O184     -0.28259  -0.60712  -0.36205
O185     -0.36167  -0.65728  -0.31714
O186      0.36551  -0.15602  -0.18628
O187      0.31175  -0.07069  -0.23456
O188      0.28658  -0.10490  -0.14026
O189      0.07390   0.26882   0.19273
O190      0.11001   0.36297   0.21669
O191      0.15777   0.31684   0.13653
O192      0.65813   0.18610  -0.13388
O193      0.57270   0.23324  -0.18862
O194      0.60934   0.14006  -0.21282
O195     -0.07190  -0.23432   0.30756
O196     -0.15563  -0.18499   0.36287
O197     -0.10472  -0.14036   0.28383
O198     -0.57142  -0.26598  -0.30814
O199     -0.60721  -0.35886  -0.28287
O200     -0.65816  -0.31284  -0.36083
O201      0.21978   0.00725   0.42505
O202      0.28274  -0.00632   0.92508
O203     -0.21546   0.50366   0.07960
O204      0.71686   0.49266  -0.42796
O205      0.42522   0.21876   0.00854
O206      0.92805   0.28392  -0.00948
O207      0.07734  -0.21929   0.50793
O208     -0.42877   0.71733   0.48868
O209      0.01208   0.43001   0.21808
O210     -0.00620   0.92601   0.28335
O211      0.51214   0.07258  -0.21655
O212      0.49159  -0.42581   0.71994
O213     -0.24036   0.46889  -0.17632
O214     -0.25861  -0.46565  -0.67755
O215      0.25787   0.03169   0.17388
O216      0.24555  -0.03243   0.67398
O217     -0.03097   0.67705   0.23947
O218      0.03496   0.17638   0.25805
O219     -0.46357  -0.67800  -0.25946
O220      0.46911  -0.17733  -0.24000
O221      0.18123   0.26268   0.03378
O222      0.67539   0.24267  -0.03209
O223     -0.17642  -0.23990   0.46543
O224     -0.67427  -0.26058  -0.46563
#
#_symmetry_space_group_name_H-M  P 41 3 2                            
#_symmetry_Int_Tables_number  213
#
#   Starting Wyckoff positions:
#
#    1     8c     0.2072   0.2072   0.2072
#    2     8c     0.1315   0.1315   0.1315
#    3    24e     0.5575   0.3007  -0.1120
#    4    24e     0.0589   0.0474   0.3667
#    5    24e     0.2345  -0.0423   0.4722
#    6    24e     0.4473  -0.3916  -0.3263
#
#   Coordination Sequence :
#
# PCOD2130001 SiAlO4          R =  0.0212  213
#   3
#  16 48 48
#    4  12  12  18  21  30  42  48  60  84
#    4   9  14  15  22  28  35  48  60  80
#    4   9  13  18  20  27  36  48  64  76
#
#_framework_density    7.59
#
