data_PCOD3201245
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3201245 R =  0.0126
Probable space group: P 63/M
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    6
_cell_length_a         18.2513
_cell_length_b         18.2513
_cell_length_c          7.7853
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2245.91
_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      0.50149   0.00074  -0.00012
Ti2      0.00157   0.50059  -0.00373
Ti3      0.50034   0.50053  -0.00285
Ti4      0.50140   0.00197   0.49964
Ti5      0.00145   0.50128   0.49621
Ti6      0.50043   0.50179   0.49721
Si7      0.66018   0.18473  -0.05110
Si8     -0.18315   0.47582  -0.05679
Si9     -0.46927  -0.65563  -0.05789
Si10     -0.65949  -0.18218   0.44390
Si11      0.18638  -0.46892   0.43891
Si12      0.47541   0.66129   0.44614
Si13     -0.65926  -0.18273   0.04945
Si14      0.18614  -0.46950   0.04702
Si15      0.47399   0.65914   0.05407
Si16      0.65803   0.18666   0.55746
Si17     -0.18269   0.47805   0.54717
Si18     -0.47170  -0.65605   0.54908
Si19      0.81953   0.33180   0.44182
Si20     -0.32810   0.49405   0.43948
Si21     -0.49135  -0.81978   0.44161
Si22     -0.82077  -0.32702   0.93294
Si23      0.32951  -0.48984   0.94158
Si24      0.49067   0.82034   0.94510
Si25     -0.82065  -0.32593  -0.45160
Si26      0.33030  -0.48817  -0.44516
Si27      0.48882   0.82126  -0.44336
Si28      0.82130   0.32960   0.05206
Si29     -0.32707   0.49538   0.05418
Si30     -0.48718  -0.81856   0.05669
O1      0.49743   0.01227   0.24974
O2      0.62168   0.08663   0.00013
O3      0.38125  -0.08457  -0.00290
O4      0.50543  -0.00935  -0.25055
O5      0.47385   0.09023  -0.03456
O6      0.52994  -0.08792   0.03417
O7     -0.00788   0.48635   0.24625
O8     -0.08550   0.53315   0.00032
O9     -0.08621   0.38254  -0.03368
O10      0.08880   0.46851  -0.00741
O11      0.01048   0.51530  -0.25378
O12      0.08860   0.61903   0.02654
O13      0.51380   0.50333   0.24729
O14      0.53291   0.62016   0.00121
O15      0.61877   0.53257  -0.03533
O16      0.48675   0.49873  -0.25287
O17      0.46964   0.38148  -0.00654
O18      0.38214   0.46991   0.02668
O19      0.62087   0.08939   0.50033
O20      0.38142  -0.08437   0.49981
O21      0.47050   0.08919   0.53313
O22      0.53070  -0.08640   0.46833
O23     -0.08498   0.53477   0.49096
O24     -0.08753   0.38375   0.52690
O25      0.08945   0.47019   0.49792
O26      0.08758   0.61956   0.46016
O27      0.53437   0.62167   0.49498
O28      0.61848   0.53201   0.52895
O29      0.46823   0.38225   0.49993
O30      0.38257   0.47203   0.46690
O31      0.76141   0.24041  -0.04038
O32      0.63153   0.18763  -0.24565
O33      0.61424   0.22284   0.06647
O34     -0.23826   0.52164  -0.03685
O35     -0.22190   0.38828   0.04977
O36     -0.18412   0.45090  -0.25541
O37     -0.51245  -0.75643  -0.03928
O38     -0.38495  -0.60648   0.05852
O39     -0.44117  -0.62994  -0.25484
O40     -0.63400  -0.18471   0.24699
O41     -0.76063  -0.23620   0.45812
O42     -0.61278  -0.22125   0.55642
O43      0.18583  -0.44109   0.24275
O44      0.24395  -0.51226   0.45488
O45      0.22370  -0.38330   0.55164
O46      0.44447   0.63426   0.25070
O47      0.51889   0.76204   0.46352
O48      0.39093   0.61341   0.56224
O49     -0.76000  -0.23851   0.02768
O50     -0.61103  -0.22185  -0.05827
O51      0.24244  -0.51448   0.03823
O52      0.22292  -0.38524  -0.06979
O53      0.51973   0.76006   0.03592
O54      0.38953   0.61178  -0.06210
O55      0.75895   0.24396   0.53857
O56      0.61059   0.22429   0.44292
O57     -0.23885   0.52288   0.53120
O58     -0.22263   0.39129   0.43736
O59     -0.51777  -0.75712   0.53232
O60     -0.38669  -0.60768   0.43428
O61      0.83357   0.31024   0.24849
O62     -0.30692   0.53132   0.24715
O63     -0.52575  -0.83463   0.24757
O64     -0.83720  -0.30622   0.74131
O65      0.30672  -0.52428   0.74745
O66      0.52432   0.83544   0.75003
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Starting Wyckoff positions:
#
#    1     6g     0.5000   0.0000   0.0000
#    2    12i     0.6586   0.1989  -0.0363
#    3    12i     0.8139   0.3171   0.4596
#
#   Coordination Sequence :
#
# PCOD3201245 TiSi4O11        R =  0.0126  176
#   2
#   6 24
#    6  14  26  42  58  82 114 146   0   0
#    4  11  21  35  53  76 105 141   0   0
#
#_framework_density   13.36
#
