data_PCOD3203734
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti4Si9O30      PCOD3203734 R =  0.0160
Probable space group: P 6/M C C
;
_chemical_formula_sum  "Ti4 Si9 O30"
_cell_formula_units_Z    4
_cell_length_a         21.6337
_cell_length_b         21.6337
_cell_length_c         10.3956
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4213.50
_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      0.33282   0.66792   0.25194
Ti2      0.66599   0.33345   0.24643
Ti3      0.66902   0.33492   0.74646
Ti4      0.33330   0.66926   0.75218
Ti5      0.33536   0.53684   0.00280
Ti6     -0.53423  -0.19871   0.00177
Ti7      0.20037  -0.33077   0.00087
Ti8     -0.33414  -0.53365  -0.00250
Ti9      0.53484   0.20043  -0.00660
Ti10     -0.19911   0.33492  -0.00194
Ti11      0.53529   0.33572   0.49914
Ti12     -0.19855  -0.53400   0.49623
Ti13     -0.33329   0.20097   0.49463
Ti14     -0.53473  -0.33382   0.50270
Ti15      0.19960   0.53638   0.50467
Ti16      0.33493  -0.19749   0.49933
Si17     -0.15859  -0.48791  -0.00467
Si18      0.48826   0.33012  -0.00166
Si19     -0.32881   0.15896  -0.00375
Si20      0.16117   0.49210   0.00049
Si21     -0.48624  -0.32641   0.00131
Si22      0.32926  -0.15653   0.00319
Si23     -0.48862  -0.15784   0.50414
Si24      0.32943   0.48938   0.49986
Si25      0.15864  -0.32778   0.50287
Si26      0.48965   0.16121   0.49449
Si27     -0.32756  -0.48679   0.49407
Si28     -0.15726   0.32949   0.49711
Si29     -0.08268  -0.46679  -0.25521
Si30      0.46681   0.38601  -0.24981
Si31     -0.38420   0.08389  -0.25791
Si32      0.08322   0.47026  -0.24880
Si33     -0.46480  -0.38383  -0.25299
Si34      0.38421  -0.08061  -0.25171
Si35     -0.46733  -0.08017   0.75538
Si36      0.38565   0.46875   0.75090
Si37      0.08264  -0.38171   0.75430
Si38      0.46753   0.08381   0.74433
Si39     -0.38371  -0.46644   0.75147
Si40     -0.08238   0.38540   0.75224
Si41      0.08391   0.47005   0.25549
Si42     -0.46580  -0.38154   0.25408
Si43      0.38667  -0.07982   0.25670
Si44     -0.08132  -0.46683   0.24878
Si45      0.46911   0.38693   0.25352
Si46     -0.38402   0.08250   0.24873
Si47      0.46909   0.08493   0.24154
Si48     -0.38311  -0.46453   0.24513
Si49     -0.07960   0.38564   0.24554
Si50     -0.46640  -0.08268   0.25233
Si51      0.38635   0.47028   0.24770
Si52      0.08181  -0.38291   0.24987
O1      0.32872   0.59171   0.14575
O2      0.26094   0.59770   0.36701
O3      0.26201   0.67039   0.13899
O4      0.33410   0.74254   0.35856
O5      0.40678   0.73622   0.13717
O6      0.40537   0.66874   0.36454
O7      0.59395   0.26191   0.13298
O8      0.59172   0.32936   0.35847
O9      0.73886   0.33454   0.13463
O10      0.66893   0.26156   0.35429
O11      0.66637   0.40719   0.13875
O12      0.73675   0.40565   0.36094
O13      0.59674   0.33556   0.63573
O14      0.67010   0.26393   0.63230
O15      0.59490   0.26293   0.85610
O16      0.74197   0.40876   0.63849
O17      0.73941   0.33085   0.85744
O18      0.67074   0.40694   0.86152
O19      0.26042   0.59482   0.64516
O20      0.33292   0.73965   0.63580
O21      0.33176   0.59780   0.86824
O22      0.40513   0.66718   0.64153
O23      0.26344   0.67483   0.86198
O24      0.40846   0.74209   0.85860
O25      0.23154   0.48467  -0.00187
O26      0.34053   0.47148   0.12629
O27      0.34276   0.47609  -0.12851
O28      0.43805   0.60093   0.00599
O29     -0.48149  -0.24992  -0.00331
O30     -0.47138  -0.13265   0.13319
O31     -0.59802  -0.15975   0.00542
O32     -0.47004  -0.12647  -0.12088
O33      0.25180  -0.22705   0.00532
O34      0.13078  -0.33861   0.12944
O35      0.16172  -0.43347  -0.00439
O36      0.13128  -0.33577  -0.12591
O37     -0.23042  -0.48347   0.00323
O38     -0.34023  -0.46902   0.12218
O39     -0.33622  -0.46943  -0.13218
O40     -0.43720  -0.59565  -0.00795
O41      0.48469   0.25419  -0.00470
O42      0.46998   0.13033   0.11813
O43      0.59703   0.15951  -0.00555
O44      0.47149   0.13363  -0.13703
O45     -0.25255   0.23118   0.00108
O46     -0.13035   0.34113   0.12692
O47     -0.15847   0.43791  -0.00710
O48     -0.13020   0.33848  -0.12803
O49      0.48348   0.23204   0.50416
O50      0.47021   0.33997   0.37346
O51      0.47391   0.34364   0.62852
O52      0.59844   0.43854   0.48918
O53     -0.25152  -0.48306   0.49816
O54     -0.13271  -0.47119   0.36482
O55     -0.15835  -0.59669   0.49362
O56     -0.12772  -0.46885   0.61972
O57     -0.22942   0.25348   0.49426
O58     -0.33870   0.13126   0.36857
O59     -0.43626   0.16110   0.49591
O60     -0.33798   0.13270   0.62288
O61     -0.48481  -0.23008   0.50357
O62     -0.46997  -0.33712   0.37510
O63     -0.47002  -0.33792   0.62961
O64     -0.59561  -0.43699   0.50102
O65      0.25408   0.48711   0.50160
O66      0.13119   0.47224   0.37669
O67      0.15725   0.59733   0.50569
O68      0.13162   0.47152   0.63212
O69      0.23123  -0.25215   0.49971
O70      0.33888  -0.12769   0.37575
O71      0.43807  -0.15600   0.50043
O72      0.33819  -0.13106   0.63045
O73     -0.11836  -0.44868  -0.13535
O74     -0.11162  -0.44899   0.12067
O75      0.44669   0.33366  -0.12754
O76      0.45190   0.33668   0.12876
O77     -0.33297   0.11690  -0.13415
O78     -0.33480   0.11301   0.12224
O79      0.11424   0.45059  -0.12391
O80      0.11945   0.45551   0.13148
O81     -0.44922  -0.33529  -0.12612
O82     -0.44700  -0.33000   0.13035
O83      0.33529  -0.11233  -0.12520
O84      0.33672  -0.11134   0.13112
O85     -0.45010  -0.11571   0.63409
O86     -0.44667  -0.11293   0.37831
O87      0.33423   0.44957   0.62731
O88      0.33439   0.45116   0.37063
O89      0.11450  -0.33099   0.62996
O90      0.11501  -0.33218   0.37435
O91      0.44809   0.11329   0.61741
O92      0.45248   0.12143   0.36206
O93     -0.33619  -0.45094   0.62316
O94     -0.33020  -0.44561   0.36677
O95     -0.11419   0.33518   0.62692
O96     -0.11113   0.33550   0.37111
O97     -0.00041  -0.40479  -0.24672
O98     -0.08932  -0.54403  -0.24861
O99      0.40395   0.40528  -0.24904
O100      0.54255   0.45871  -0.24235
O101     -0.40443   0.00165  -0.25334
O102     -0.45615   0.08820  -0.25673
O103      0.00073   0.40853  -0.24928
O104      0.08910   0.54727  -0.24809
O105     -0.40179  -0.40268  -0.25106
O106     -0.54069  -0.45645  -0.25469
O107      0.40452   0.00178  -0.25243
O108      0.45651  -0.08422  -0.24917
O109      0.00277   0.40578   0.24611
O110      0.08568   0.54503   0.25553
O111     -0.40540  -0.40402   0.25044
O112     -0.54313  -0.45235   0.24940
O113      0.40768   0.00270   0.25299
O114      0.45725  -0.08670   0.25710
O115     -0.00018  -0.40228   0.25174
O116     -0.08291  -0.54182   0.24966
O117      0.40897   0.40979   0.25000
O118      0.54633   0.45796   0.25316
O119     -0.40509  -0.00020   0.24905
O120     -0.45471   0.08912   0.24366
#
#_symmetry_space_group_name_H-M  P 6/M C C
#_symmetry_Int_Tables_number  192
#
#   Starting Wyckoff positions:
#
#    1     4c     0.3333   0.6667   0.2500
#    2    12l     0.3319   0.5495   0.0000
#    3    12l    -0.1704  -0.4928   0.0000
#    4    24m    -0.0762  -0.4660  -0.2526
#
#   Coordination Sequence :
#
# PCOD3203734 Ti4Si9O30       R =  0.0160  192
#   4
#   4 12 12 24
#    6  20  30  38  63  86 120 140 174 254
#    6  16  28  43  55  88 110 139 183 228
#    4  12  24  37  55  82 103 138 171 230
#    4  11  24  42  59  73 103 143 182 218
#
#_framework_density   12.34
#
