data_PCOD3202102
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3202102 R =  0.0184
Probable space group: P 41 3 2
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    4
_cell_length_a         13.8234
_cell_length_b         13.8234
_cell_length_c         13.8234
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2641.44
_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      0.95333   0.39653   0.47808
Si2      0.54349   0.61217   0.97608
Si3      0.04210   0.89879   0.02950
Si4      0.45029   0.10681   0.53215
Si5      0.46471   0.95863   0.39656
Si6      0.96660   0.54746   0.60907
Si7      0.02669   0.05306   0.90503
Si8      0.52896   0.46085   0.10679
Si9      0.40059   0.47604   0.95491
Si10      0.59609   0.97301   0.54745
Si11      0.89394   0.02888   0.05205
Si12      0.09812   0.53212   0.45821
Si13      0.14405   0.21426   0.78844
Si14      0.34719  -0.20226   0.27872
Si15      0.64551   0.29866   0.22387
Si16      0.84985   0.70993   0.72555
Si17      0.69968   0.73259   0.85625
Si18      0.29013   0.22193   0.65273
Si19     -0.20534   0.27922   0.35712
Si20      0.19775   0.77640   0.14792
Si21      0.21559   0.64552   0.29448
Si22      0.72140   0.86226   0.70699
Si23      0.77539   0.14731   0.20971
Si24      0.28150   0.35769  -0.20308
Ti25     -0.12701  -0.11732  -0.12321
Ti26     -0.37877   0.12891   0.37976
Ti27      0.12615   0.38266  -0.36911
Ti28      0.36914  -0.37374   0.12500
O1      0.89962   0.47257   0.54883
O2      1.02188   0.45930   0.40706
O3      0.87518   0.33416   0.41961
O4      1.02835   0.33305   0.54165
O5      0.47569   0.54976   0.90391
O6      0.62055   0.67646   0.91874
O7      0.59682   0.53535   1.04669
O8      0.46670   0.67667   1.03588
O9      0.11943   0.83509   0.08653
O10     -0.03080   0.83238  -0.03290
O11     -0.02908   0.95662   0.10224
O12      0.09606   0.97926  -0.03632
O13      0.36810   0.16296   0.59083
O14      0.52361   0.17457   0.47128
O15      0.39750   0.03079   0.45995
O16      0.51947   0.04300   0.60130
O17      0.53436   0.90531   0.47473
O18      0.40635   0.87879   0.33626
O19      0.52901   1.03233   0.33219
O20      0.90783   0.62784   0.66815
O21      1.03505   0.59991   0.52982
O22      1.03437   0.48010   0.67685
O23      0.08303   0.13686   0.84898
O24     -0.03451  -0.01870   0.83529
O25     -0.04474   0.10195   0.98418
O26      0.58726   0.38083   0.16694
O27      0.46210   0.53099   0.17237
O28      0.46258   0.40727   0.02655
O29      0.34523   0.41637   0.87317
O30      0.32793   0.53398   1.02573
O31      0.65996   0.91755   0.62626
O32      0.66477   1.03628   0.47703
O33      0.83232   0.08411   0.13222
O34      0.82611  -0.02823  -0.02408
O35      0.15722   0.58808   0.37613
O36      0.16858   0.47253   0.53002
O37      0.21704   0.15695   0.71666
O38      0.21041   0.28461   0.85424
O39      0.07934   0.28817   0.72490
O40      0.41386  -0.27520   0.21632
O41      0.26808  -0.15225   0.20811
O42      0.28558  -0.27575   0.34588
O43      0.70647   0.22525   0.15588
O44      0.72476   0.34912   0.29418
O45      0.57798   0.22760   0.28779
O46      0.77046   0.66102   0.79652
O47      0.78905   0.78165   0.65575
O48      0.91745   0.78450   0.78526
O49      0.64934   0.80402   0.77881
O50      0.77412   0.79306   0.92322
O51      0.34794   0.29169   0.72676
O52      0.22174   0.28887   0.58549
O53     -0.27961   0.21915   0.42506
O54     -0.15340   0.20745   0.28058
O55      0.14413   0.70591   0.22420
O56      0.26985   0.71575   0.07877
O57      0.27758   0.57846   0.22179
O58      0.78318   0.93075   0.77874
O59      0.71173   0.08111   0.28225
O60      0.22108   0.42821  -0.27459
#
#_symmetry_space_group_name_H-M  P 41 3 2
#_symmetry_Int_Tables_number  213
#
#   Coordination Sequence :
#
# PCOD3202102 TiSi6O15        R =  0.0184  213
#   2
#  24  4
#    4   8  14  28  46  62  94 129 153 191
#    6   6  18  30  48  78  90 138 156 194
#
#_framework_density   10.60
#
