data_PCOD3202824
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi12O27      PCOD3202824 R =  0.0158
Probable space group: P 6/M
;
_chemical_formula_sum  "Ti Si12 O27"
_cell_formula_units_Z    2
_cell_length_a         13.7099
_cell_length_b         13.7099
_cell_length_c         15.7583
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2565.11
_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      0.33045   0.66454   0.00196
Ti2      0.66327   0.32931   0.00842
Si3      0.08151   0.61466  -0.08786
Si4     -0.62007  -0.53419  -0.09079
Si5      0.52699  -0.08611  -0.09155
Si6     -0.08919  -0.62069  -0.08595
Si7      0.61281   0.52627  -0.08710
Si8     -0.53343   0.08352  -0.08971
Si9     -0.08777  -0.61933   0.10045
Si10      0.61132   0.52651   0.09985
Si11     -0.53614   0.07909   0.09735
Si12      0.08357   0.61506   0.09834
Si13     -0.62174  -0.53426   0.09603
Si14      0.52886  -0.08737   0.09473
Si15      0.75404  -0.05188  -0.09860
Si16      0.04465   0.80273  -0.09764
Si17     -0.81165  -0.76174  -0.09970
Si18     -0.76201   0.04644  -0.09927
Si19     -0.05393  -0.80925  -0.09844
Si20      0.80290   0.75443  -0.09659
Si21     -0.76312   0.04545   0.10419
Si22     -0.05345  -0.80912   0.10503
Si23      0.80245   0.75372   0.10707
Si24      0.75589  -0.05144   0.10487
Si25      0.04415   0.80198   0.10602
Si26     -0.81104  -0.76170   0.10402
O1      0.20795   0.63702  -0.07879
O2      0.20929   0.63736   0.08416
O3      0.42368   0.78754  -0.07939
O4      0.42506   0.78652   0.08339
O5      0.35853   0.57031  -0.07916
O6      0.35809   0.57067   0.08363
O7      0.63504   0.42274  -0.07362
O8      0.63514   0.42350   0.08926
O9      0.57021   0.20880  -0.07433
O10      0.56760   0.20571   0.08833
O11      0.78510   0.35734  -0.07316
O12      0.78543   0.35726   0.08949
O13      0.03078   0.60915   0.00552
O14      0.07482   0.71311  -0.13847
O15     -0.00472   0.49646  -0.13258
O16     -0.61347  -0.57873   0.00290
O17     -0.72124  -0.64081  -0.13837
O18     -0.50284  -0.50507  -0.13577
O19      0.57060  -0.03317   0.00184
O20      0.63368  -0.08225  -0.13774
O21      0.49809   0.00025  -0.13959
O22     -0.03715  -0.61521   0.00697
O23     -0.08627  -0.72042  -0.13776
O24      0.60384   0.57022   0.00608
O25      0.71396   0.63275  -0.13481
O26     -0.57693   0.02846   0.00316
O27     -0.63960   0.07957  -0.13680
O28     -0.08132  -0.71965   0.14886
O29     -0.00126  -0.50179   0.14522
O30      0.71123   0.63408   0.14728
O31      0.49325   0.49467   0.14456
O32     -0.64362   0.07305   0.14376
O33     -0.50447  -0.00548   0.14497
O34      0.08055   0.71711   0.14702
O35     -0.72426  -0.63989   0.14312
O36      0.63423  -0.08352   0.14300
O37      0.75023  -0.05297   0.00319
O38      0.77894  -0.14918  -0.13044
O39      0.85228   0.06816  -0.13181
O40      0.04380   0.79481   0.00406
O41     -0.07533   0.78137  -0.13062
O42      0.14119   0.92450  -0.13034
O43     -0.80547  -0.75648   0.00225
O44     -0.93302  -0.78467  -0.13124
O45     -0.79002  -0.85973  -0.13428
O46     -0.75713   0.04868   0.00256
O47     -0.05682  -0.80432   0.00325
O48      0.79790   0.74826   0.00511
O49     -0.78589   0.14300   0.13855
O50     -0.86283  -0.07394   0.13632
O51      0.06624  -0.78985   0.13628
O52     -0.14936  -0.93021   0.13866
O53      0.92378   0.77795   0.14020
O54      0.78347   0.85430   0.13974
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2    12l     0.0955   0.6348  -0.1090
#    3    12l     0.8165   0.0486  -0.1022
#
#   Coordination Sequence :
#
# PCOD3202824 TiSi12O27       R =  0.0158  175
#   3
#   2 12 12
#    6  12  15  24  30  30  39  48  48  54
#    4  10  18  21  28  36  39  44  51  57
#    4   9  16  23  29  34  40  45  51  56
#
#_framework_density   10.14
#
