data_PCOD3202658
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3202658 R =  0.0175
Probable space group: C C C M
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    4
_cell_length_a         12.5801
_cell_length_b         12.9178
_cell_length_c          9.2124
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1497.09
_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      0.17251  -0.00158   0.24871
Si2      0.81988  -0.01089   0.24613
Si3      0.82045  -0.01512   0.74539
Si4      0.17384  -0.00153   0.75028
Si5      0.67286   0.48835   0.24572
Si6      0.32168   0.50386   0.24198
Si7      0.32091   0.49415   0.74469
Si8      0.67211   0.48324   0.74254
Ti9     -0.00622  -0.00256  -0.00235
Ti10     -0.00134  -0.00392   0.49656
Ti11      0.50000   0.49141  -0.00597
Ti12      0.49333   0.48732   0.49312
Si13      0.28038   0.36975  -0.00119
Si14     -0.28307  -0.38361  -0.00973
Si15     -0.29811   0.35126   0.49148
Si16      0.28719  -0.36991   0.49708
Si17      0.78846   0.85387  -0.00082
Si18      0.20265   0.13367  -0.00099
Si19      0.21448   0.86755   0.49903
Si20      0.78142   0.11622   0.49897
O1      0.08579  -0.05997   0.14842
O2      0.09315   0.06121   0.35495
O3      0.24032   0.07301   0.14327
O4      0.24561  -0.07439   0.34954
O5      0.74627   0.05729   0.35208
O6      0.89476   0.05622   0.13879
O7      0.90987  -0.06533   0.34506
O8      0.75175  -0.08990   0.14740
O9      0.74604   0.05724   0.64574
O10      0.90481  -0.07040   0.63807
O11      0.90107   0.05174   0.84513
O12      0.75263  -0.08934   0.85089
O13      0.08823   0.05676   0.64745
O14      0.24660  -0.07206   0.64636
O15      0.09255  -0.06201   0.85630
O16      0.23985   0.07793   0.85081
O17      0.59088   0.42792   0.14064
O18      0.58956   0.54747   0.34928
O19      0.74082   0.41105   0.34705
O20      0.74579   0.55849   0.14071
O21      0.40973   0.55836   0.13990
O22      0.39638   0.43350   0.34513
O23      0.24536   0.43499   0.14004
O24      0.25246   0.57845   0.34496
O25      0.39835   0.42839   0.63886
O26      0.25130   0.56894   0.64160
O27      0.40763   0.55212   0.84543
O28      0.24678   0.42444   0.84823
O29      0.58867   0.54453   0.64045
O30      0.73991   0.40755   0.63920
O31      0.58999   0.42417   0.84879
O32      0.74662   0.55538   0.84287
O33      0.07415   0.12673  -0.00132
O34     -0.08364  -0.13382  -0.00219
O35     -0.09005   0.11978   0.49819
O36      0.08577  -0.12896   0.49703
O37      0.40919   0.36887  -0.00090
O38      0.58798   0.61568  -0.01089
O39      0.57340   0.35796   0.49072
O40      0.41547   0.61794   0.49743
O41      0.23812   0.25266   0.00520
O42     -0.24095  -0.26675  -0.00592
O43     -0.26307   0.23234   0.49428
O44      0.25558  -0.24978   0.50234
#
#_symmetry_space_group_name_H-M  C C C M
#_symmetry_Int_Tables_number   66
#
#   Coordination Sequence :
#
# PCOD3202658 TiSi4O11        R =  0.0175   66
#   3
#   8  4  8
#    4   9  14  28  48  66  97 122 165 202
#    6   8  14  32  50  64 104 128 162 214
#    4  10  16  26  48  74  98 128 162 204
#
#_framework_density   13.36
#
