data_PCOD3202664
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3202664 R =  0.0173
Probable space group: C M M A
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    4
_cell_length_a         12.9235
_cell_length_b          9.2162
_cell_length_c         16.8232
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2003.72
_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
Si1      0.25369  -0.00805   0.12898
Si2      0.74516   0.49810   0.86310
Si3      0.74635  -0.00442   0.86596
Si4      0.25320   0.48952   0.13239
Si5      0.74858   0.49567   0.12951
Si6      0.25151  -0.00941   0.86750
Si7      0.24788   0.49378   0.86442
Si8      0.74760   0.00024   0.12616
Ti9      0.25254   0.24597  -0.00221
Ti10     -0.25330   0.25163  -0.00576
Ti11     -0.24941  -0.25559  -0.00107
Ti12      0.25215  -0.26264  -0.00090
Si13      0.11868   0.24183   0.15569
Si14     -0.11902   0.24716   0.15281
Si15     -0.12073  -0.25368  -0.16077
Si16      0.11623  -0.25686  -0.15844
Si17      0.61972  -0.25248   0.15705
Si18      0.38424  -0.26046   0.15698
Si19      0.37948   0.24414  -0.16227
Si20      0.61440   0.24552  -0.16408
O1      0.31237   0.09635   0.06633
O2      0.19257  -0.11539   0.06917
O3      0.17730   0.09369   0.18027
O4      0.32712  -0.11112   0.18173
O5      0.67336   0.39294   0.81038
O6      0.80901   0.39552   0.92388
O7      0.68866   0.59937   0.92864
O8      0.81962   0.60134   0.81111
O9      0.67123   0.09565   0.81275
O10      0.80746   0.10359   0.92507
O11      0.68915  -0.10939   0.92913
O12      0.82147  -0.10557   0.81332
O13      0.31452   0.38817   0.06954
O14      0.17828   0.38687   0.18403
O15      0.19236   0.59149   0.06970
O16      0.32561   0.59362   0.18550
O17      0.68734   0.39688   0.06567
O18      0.82259   0.39268   0.18198
O19      0.67949   0.60170   0.18378
O20      0.81218   0.59932   0.06905
O21      0.19208   0.09894   0.92781
O22      0.31113  -0.11360   0.92965
O23      0.17596  -0.11042   0.81528
O24      0.32474   0.09268   0.81397
O25      0.18963   0.39209   0.92866
O26      0.31802   0.38807   0.81062
O27      0.31137   0.59467   0.92623
O28      0.17322   0.59659   0.81253
O29      0.67468  -0.10125   0.18050
O30      0.68727   0.10384   0.06407
O31      0.81092  -0.10688   0.06775
O32      0.82206   0.10082   0.17955
O33      0.12485   0.24474   0.05967
O34      0.37852   0.24788  -0.06605
O35     -0.12607   0.25086   0.05691
O36     -0.38065   0.25105  -0.06793
O37     -0.12322  -0.25561  -0.06465
O38     -0.37677  -0.25586   0.06093
O39      0.12399  -0.26091  -0.06255
O40      0.38008  -0.26433   0.06078
O41     -0.00061   0.24419   0.18222
O42     -0.00177  -0.25396  -0.18859
O43      0.50193  -0.25787   0.18727
O44      0.49659   0.24723  -0.19425
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Coordination Sequence :
#
# PCOD3202664 TiSi4O11        R =  0.0173   67
#   3
#   8  4  8
#    4   9  14  24  24  38  38  38  60   0
#    6   8  14  24  26  36  38  40  58   0
#    4  10  16  24  30  30  40  48  44   0
#
#_framework_density    9.98
#
