data_PCOD3201272
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3201272 R =  0.0128
Probable space group: P 63/M M C
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    6
_cell_length_a         18.2859
_cell_length_b         18.2859
_cell_length_c          7.6900
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2226.84
_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      0.50059  -0.00294  -0.00061
Ti2     -0.00266   0.49910  -0.00544
Ti3      0.49619   0.49594   0.00194
Ti4      0.50174  -0.00131   0.49951
Ti5     -0.00053   0.49904   0.49498
Ti6      0.49941   0.49732   0.50221
Si7      0.32933  -0.17996  -0.45504
Si8      0.18025   0.51073  -0.45611
Si9     -0.50994  -0.33277  -0.44870
Si10     -0.32897   0.17628   0.04588
Si11     -0.18320  -0.51298   0.04259
Si12      0.50852   0.32743   0.04752
Si13     -0.17906   0.32922   0.44434
Si14      0.51241   0.17878   0.44506
Si15     -0.32984  -0.51066   0.44936
Si16      0.17528  -0.33084   0.94640
Si17     -0.51435  -0.18490   0.95220
Si18      0.32630   0.50667   0.95141
Si19     -0.32822   0.17733   0.44730
Si20     -0.18038  -0.51160   0.44478
Si21      0.51038   0.32891   0.44993
Si22      0.32865  -0.18176   0.95214
Si23      0.17693   0.50918   0.94417
Si24     -0.51278  -0.33413   0.95335
Si25      0.17756  -0.32996  -0.45379
Si26     -0.51347  -0.18422  -0.45479
Si27      0.32919   0.50794  -0.45111
Si28     -0.18097   0.32845   0.04153
Si29      0.51179   0.17826   0.04384
Si30     -0.33239  -0.51213   0.04754
O1      0.51253   0.01930   0.24900
O2      0.46955   0.08405  -0.03392
O3      0.61902   0.08260  -0.03458
O4      0.48992  -0.02338  -0.25072
O5      0.38172  -0.08808   0.03263
O6      0.53078  -0.09057   0.03076
O7     -0.02378   0.48733   0.24515
O8     -0.08780   0.38066  -0.04146
O9     -0.08960   0.53000  -0.03865
O10      0.02094   0.51119  -0.25500
O11      0.08377   0.46726   0.02753
O12      0.08235   0.61768   0.03016
O13      0.50778   0.48494   0.25167
O14      0.46511   0.37797  -0.03242
O15      0.48769   0.50837  -0.24857
O16      0.37781   0.46428   0.03186
O17      0.61498   0.52915  -0.03065
O18      0.52836   0.61427   0.03693
O19      0.47064   0.08585   0.53007
O20      0.62028   0.08432   0.53149
O21      0.38267  -0.08595   0.46677
O22      0.53145  -0.08949   0.46842
O23     -0.08610   0.38065   0.52865
O24     -0.08691   0.53092   0.52666
O25      0.08671   0.46846   0.46168
O26      0.08518   0.61756   0.46023
O27      0.46772   0.37905   0.53444
O28      0.38084   0.46543   0.47000
O29      0.61801   0.53034   0.53255
O30      0.53125   0.61543   0.46794
O31      0.23901  -0.24048  -0.54557
O32      0.38566  -0.22503  -0.47477
O33      0.31370  -0.17289  -0.25122
O34      0.24207   0.48382  -0.54933
O35      0.22111   0.61204  -0.45993
O36      0.16939   0.48071  -0.25609
O37     -0.48301  -0.24420  -0.54368
O38     -0.48326  -0.31445  -0.24706
O39     -0.61125  -0.39065  -0.45934
O40     -0.30964   0.16740   0.24654
O41     -0.24053   0.23817  -0.04932
O42     -0.38713   0.21967   0.03579
O43     -0.17369  -0.48498   0.24349
O44     -0.24423  -0.48459  -0.05027
O45     -0.22497  -0.61424   0.03054
O46      0.48169   0.30855   0.24927
O47      0.48379   0.23957  -0.04842
O48      0.60982   0.38658   0.03914
O49     -0.23914   0.24010   0.53897
O50     -0.17015   0.31138   0.24280
O51     -0.22254   0.38705   0.45649
O52      0.48547   0.24014   0.54201
O53      0.48378   0.16970   0.24480
O54      0.61363   0.22058   0.45490
O55     -0.24088  -0.48393   0.54253
O56     -0.31125  -0.48367   0.24795
O57     -0.38833  -0.61216   0.45755
O58      0.23749  -0.24188   1.03965
O59      0.21777  -0.38977   0.95381
O60      0.16572  -0.31171   0.74603
O61     -0.48546  -0.24510   1.04633
O62     -0.61553  -0.22714   0.97145
O63     -0.49089  -0.17849   0.74913
O64      0.23735   0.48153   1.04261
O65      0.30821   0.47970   0.74940
O66      0.38580   0.60807   0.96033
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     6g     0.5000   0.0000   0.0000
#    2    24l     0.3351  -0.1708  -0.4587
#
#   Coordination Sequence :
#
# PCOD3201272 TiSi4O11        R =  0.0128  194
#   2
#   6 24
#    6  14  26  42  58  82 114 146   0   0
#    4   9  18  34  55  78 106 142   0   0
#
#_framework_density   13.47
#
