data_PCOD3202072
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3202072 R =  0.0175
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    4
_cell_length_a         12.8470
_cell_length_b         12.8470
_cell_length_c          9.2279
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1523.04
_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      0.00515   0.49834  -0.00170
Ti2      0.50080  -0.00305   0.50716
Ti3      0.00174   0.49753   0.50365
Ti4      0.50336  -0.00075   0.01818
Si5      0.17423   0.49365   0.25449
Si6     -0.16667   0.49925   0.24891
Si7      0.50007   0.16708  -0.23682
Si8      0.50357  -0.17020  -0.23691
Si9     -0.16991   0.49757  -0.24876
Si10      0.17709   0.50530  -0.24877
Si11      0.50555  -0.17690   0.26123
Si12      0.50380   0.17330   0.26274
Si13      0.37390  -0.21077   0.01420
Si14     -0.36595   0.20822   0.01142
Si15      0.21035   0.36561   0.50887
Si16     -0.20665  -0.37146   0.49906
Si17     -0.36454  -0.20916   0.51334
Si18      0.37037   0.20460   0.51253
Si19     -0.20205   0.36574  -0.00030
Si20      0.21202  -0.36968   0.00939
O1      0.09356   0.43570   0.14753
O2     -0.08697   0.55962   0.14365
O3     -0.08656   0.55883  -0.14877
O4      0.09954   0.43910  -0.14551
O5     -0.07641   0.37004  -0.00330
O6      0.08647   0.62681   0.00420
O7      0.44067  -0.09583   0.36108
O8      0.56335   0.08975   0.36382
O9      0.37300   0.07893   0.50738
O10      0.62978  -0.08374   0.50839
O11      0.56034   0.08764   0.65635
O12      0.44061  -0.09392   0.65518
O13      0.09538   0.55723   0.35858
O14     -0.08771   0.43709   0.35438
O15      0.08452   0.36994   0.50860
O16     -0.08063   0.62516   0.50013
O17     -0.09040   0.43452   0.64773
O18      0.09177   0.56141   0.64965
O19      0.43978   0.08830  -0.12939
O20      0.56359  -0.09008  -0.13146
O21      0.56662  -0.09306   0.16190
O22      0.44097   0.09175   0.16212
O23      0.37672  -0.08505   0.02024
O24      0.63075   0.08241   0.01603
O25      0.24274   0.41854   0.35646
O26      0.24528   0.56708   0.15313
O27     -0.23644   0.42521   0.14638
O28     -0.23823   0.57274   0.34911
O29      0.57457   0.23815  -0.13672
O30      0.42661   0.23793  -0.33789
O31      0.43023  -0.24184  -0.13619
O32      0.57945  -0.24032  -0.33616
O33     -0.23978   0.42457  -0.14567
O34     -0.23997   0.56842  -0.35467
O35      0.24551   0.57718  -0.14239
O36      0.24679   0.43082  -0.35068
O37      0.43520  -0.24872   0.15714
O38      0.57519  -0.24660   0.36891
O39      0.43111   0.24190   0.36826
O40      0.57636   0.24298   0.15877
O41      0.25591  -0.25265   0.01609
O42     -0.24760   0.24918   0.00580
O43      0.25280   0.24794   0.51344
O44     -0.24766  -0.25342   0.50691
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Coordination Sequence :
#
# PCOD3202072 TiSi4O11        R =  0.0175  132
#   3
#   4  8  8
#    6   8  14  32  50  64  98 130 154 224
#    4   9  14  28  48  63  94 129 150 212
#    4  10  16  26  48  71  92 131 168 196
#
#_framework_density   13.13
#
