data_PCOD3201303
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3201303 R =  0.0200
Probable space group: P M -3 M
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    8
_cell_length_a         18.6635
_cell_length_b         18.6635
_cell_length_c         18.6635
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6501.03
_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
Ti1      0.09636   0.09092   0.09103
Ti2      0.90779   0.90881   0.09126
Ti3      0.90629   0.09105   0.90466
Ti4      0.09394   0.90174   0.90416
Ti5      0.09491   0.08883   0.90470
Ti6      0.90572   0.90344   0.90392
Ti7      0.09527   0.90412   0.09227
Ti8      0.90354   0.09904   0.08506
Si9      0.00058   0.19375   0.20452
Si10     -0.00153  -0.18985   0.20548
Si11      0.00153   0.19286  -0.20392
Si12     -0.00197  -0.19600  -0.20800
Si13      0.20589  -0.00061   0.19141
Si14      0.20730  -0.00437  -0.19590
Si15     -0.20388  -0.00553   0.19466
Si16     -0.20762  -0.00223  -0.19332
Si17      0.19266   0.20553  -0.00291
Si18     -0.20119   0.20099  -0.00085
Si19      0.19486  -0.20778  -0.00044
Si20     -0.19162  -0.20564   0.00269
Si21      0.00025  -0.12403   0.34800
Si22     -0.00624   0.11589   0.34686
Si23      0.00009  -0.12198  -0.34623
Si24      0.00098   0.11887  -0.34300
Si25      0.34667  -0.00183  -0.11967
Si26      0.34707   0.00039   0.12134
Si27     -0.34778  -0.00625  -0.11956
Si28     -0.34486   0.00507   0.12096
Si29     -0.12289   0.34265   0.00552
Si30      0.11777   0.34653   0.00430
Si31     -0.12538  -0.34739   0.00036
Si32      0.11531  -0.34400  -0.00051
Si33     -0.11841  -0.00034  -0.33906
Si34      0.11998  -0.00250  -0.34260
Si35     -0.12333  -0.00648   0.34479
Si36      0.11667  -0.00207   0.33855
Si37     -0.00151   0.34351   0.12446
Si38     -0.00441   0.33950  -0.11508
Si39     -0.00423  -0.33803   0.11906
Si40     -0.00558  -0.34225  -0.11944
Si41      0.34255  -0.12047   0.00179
Si42      0.34072   0.11889  -0.00020
Si43     -0.34046  -0.12031   0.00541
Si44     -0.34506   0.11877  -0.00360
Si45      0.10703   0.49999  -0.00561
Si46     -0.11625   0.49863   0.00823
Si47      0.00508   0.10935   0.50103
Si48     -0.00581  -0.11423   0.50014
Si49      0.50036   0.00236  -0.11125
Si50      0.50102  -0.00342   0.11361
Si51      0.49823   0.11636  -0.00679
Si52      0.50123  -0.11791   0.00917
Si53      0.11628   0.00338   0.49744
Si54     -0.11720  -0.00815   0.50243
Si55     -0.00860   0.50293   0.11840
Si56     -0.00015   0.49857  -0.11554
O1      0.06445   0.14194   0.17698
O2      0.18425   0.06697   0.14197
O3      0.14255   0.18029   0.06320
O4      0.00395   0.11073   0.04710
O5      0.05801  -0.00211   0.12044
O6      0.12546   0.05124  -0.00203
O7      1.00111   0.87896   0.05377
O8      0.94388   1.00482   0.11449
O9      0.87861   0.94359  -0.00307
O10      0.93565   0.86513   0.18195
O11      0.81746   0.93132   0.13946
O12      0.86227   0.81748   0.06673
O13      1.00085   0.11473   0.94426
O14      0.94329  -0.00280   0.87484
O15      0.87562   0.05082   0.99665
O16      0.93340   0.14442   0.81924
O17      0.81785   0.06546   0.85460
O18      0.85850   0.17697   0.94093
O19     -0.00045   0.87585   0.94239
O20      0.05603   0.99553   0.87647
O21      0.12160   0.94139   0.99753
O22      0.06567   0.85212   0.81655
O23      0.18151   0.92919   0.85375
O24      0.14435   0.81485   0.93274
O25      0.06621   0.13933   0.81787
O26      0.18231   0.06240   0.85382
O27      0.14293   0.17797   0.93157
O28      0.93152   0.85431   0.81541
O29      0.81676   0.93105   0.85629
O30      0.85632   0.81597   0.93369
O31      0.06770   0.85605   0.18116
O32      0.18351   0.93280   0.14044
O33      0.14405   0.81557   0.06570
O34      0.93261   0.15390   0.16849
O35      0.82931   0.06004   0.14938
O36      0.81634   0.16257   0.07493
O37     -0.00614   0.18110   0.28987
O38      0.00206   0.27673   0.17993
O39     -0.00248  -0.18990   0.29201
O40     -0.00612  -0.26949   0.17239
O41      0.00232   0.18806  -0.29041
O42      0.00129   0.27218  -0.16980
O43     -0.00200  -0.19113  -0.29429
O44     -0.00432  -0.27614  -0.17574
O45      0.29245  -0.00144   0.18877
O46      0.17108   0.00014   0.27061
O47      0.29354  -0.00294  -0.18802
O48      0.17656  -0.00287  -0.27670
O49     -0.28977   0.00363   0.18768
O50     -0.17611  -0.01130   0.27615
O51     -0.29385  -0.00249  -0.18698
O52     -0.17521  -0.00348  -0.27336
O53      0.18457   0.29168  -0.00149
O54      0.27300   0.17353  -0.00188
O55     -0.18851   0.28602   0.00890
O56     -0.28271   0.17758  -0.01724
O57      0.18612  -0.29402  -0.00134
O58      0.27491  -0.17516   0.00195
O59     -0.19208  -0.29228   0.00329
O60     -0.27122  -0.17261   0.00717
O61     -0.07135  -0.07580   0.34342
O62      0.06773  -0.07309   0.33015
O63      0.00848  -0.15782   0.42743
O64     -0.07456   0.06459   0.33370
O65      0.06496   0.06762   0.33729
O66     -0.01064   0.14994   0.42658
O67     -0.07041  -0.07266  -0.33843
O68      0.06841  -0.07127  -0.33086
O69      0.00882  -0.15518  -0.42569
O70     -0.06721   0.06842  -0.32715
O71      0.07176   0.06943  -0.33668
O72     -0.00694   0.14969  -0.42379
O73      0.33248  -0.06947  -0.06769
O74      0.33872   0.06952  -0.07160
O75      0.42628  -0.01002  -0.15319
O76      0.34001  -0.07118   0.07309
O77      0.33203   0.06782   0.06935
O78      0.42661   0.00880   0.15497
O79     -0.33120  -0.07234  -0.06650
O80     -0.34567   0.06627  -0.07253
O81     -0.42690  -0.01550  -0.15388
O82     -0.33860  -0.06747   0.07416
O83     -0.33007   0.07197   0.06776
O84     -0.42473   0.01332   0.15377
O85     -0.07335   0.33729   0.07636
O86     -0.07313   0.32765  -0.06356
O87     -0.15575   0.42267  -0.00234
O88      0.06793   0.33293   0.07342
O89      0.06688   0.33998  -0.06556
O90      0.15006   0.42692   0.00920
O91     -0.07662  -0.33882   0.07119
O92     -0.07455  -0.33154  -0.06773
O93     -0.15801  -0.42739  -0.00649
O94      0.06430  -0.32696   0.06719
O95      0.06672  -0.33769  -0.07159
O96      0.14650  -0.42457   0.00777
O97     -0.15207   0.00473  -0.41939
O98      0.15142  -0.00703  -0.42395
O99     -0.15600   0.00045   0.42532
O100      0.15136  -0.00635   0.41864
O101      0.00280   0.42500   0.15532
O102     -0.01123   0.41950  -0.14940
O103      0.00244  -0.41826   0.15267
O104     -0.01100  -0.42320  -0.15134
O105      0.42311  -0.15392  -0.00179
O106      0.42056   0.15358   0.00317
O107     -0.42054  -0.15430   0.00026
O108     -0.42449   0.15375   0.00412
O109      0.03673   0.50018   0.04456
O110      0.08264   0.49865  -0.08863
O111     -0.09130   0.50151   0.09115
O112     -0.04604   0.49934  -0.04196
O113      0.08842   0.08577   0.49822
O114     -0.04430   0.03855   0.50102
O115      0.04329  -0.04327   0.49773
O116     -0.08914  -0.09062   0.50214
O117      0.50132   0.08596  -0.08814
O118      0.50037  -0.04659  -0.04024
O119      0.49865   0.04507   0.04241
O120      0.50177  -0.08705   0.09071
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1     8g     0.1040   0.1040   0.1040
#    2    12i     0.0000   0.1981   0.1981
#    3    24k     0.0000  -0.1258   0.3268
#    4    12h     0.1335   0.5000   0.0000
#
#   Coordination Sequence :
#
# PCOD3201303 TiSi6O15        R =  0.0200  221
#   4
#   8 12 24 12
#    6  15  22  24  24  33  66 105 117   0
#    4  14  20  23  28  40  58  83 116   0
#    4   9  16  24  31  40  51  73 101   0
#    4   7  12  24  36  38  44  63  98   0
#
#_framework_density    8.61
#
