data_PCOD3201354
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3201354 R =  0.0177
Probable space group: C M M M
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_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    4
_cell_length_a         21.3203
_cell_length_b          7.7218
_cell_length_c         25.9630
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4274.32
_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      0.12126   0.68443   0.43911
Si2      0.87613   0.32699   0.44145
Si3      0.87542   0.68218   0.55796
Si4      0.12225   0.33176   0.55544
Si5      0.87590   0.33199   0.55693
Si6      0.12245   0.68398   0.55488
Si7      0.12217   0.33180   0.43975
Si8      0.87543   0.67623   0.44220
Si9      0.62269   0.17487   0.44077
Si10      0.37335   0.83273   0.44020
Si11      0.37206   0.17936   0.55644
Si12      0.62231   0.82273   0.55665
Si13      0.37221   0.83200   0.55605
Si14      0.62331   0.17465   0.55642
Si15      0.62186   0.82243   0.44075
Si16      0.37332   0.18035   0.44078
Ti17      0.24845   0.26140   0.49747
Ti18     -0.24998   0.24913   0.49791
Ti19     -0.25156  -0.25068   0.49833
Ti20      0.24729  -0.23859   0.49656
Si21     -0.00102  -0.19649   0.44666
Si22      0.00094   0.20201   0.44591
Si23     -0.00065  -0.19395  -0.44782
Si24      0.00067   0.20475  -0.44845
Si25      0.49763   0.30036   0.44639
Si26      0.49763   0.70029   0.44634
Si27      0.49749   0.29814  -0.44599
Si28      0.49686   0.70212  -0.44600
O1      0.10128   0.63190   0.49715
O2      0.13676   0.50772   0.40851
O3      0.18402   0.79932   0.44332
O4      0.06126   0.77380   0.41287
O5      0.89519   0.38757   0.49899
O6      0.86035   0.50223   0.41006
O7      0.81399   0.21010   0.44546
O8      0.93640   0.23628   0.41548
O9      0.86072   0.50557   0.58925
O10      0.89533   0.62448   0.50024
O11      0.81103   0.78907   0.55212
O12      0.93498   0.77730   0.58333
O13      0.13996   0.50822   0.58521
O14      0.10103   0.38270   0.49763
O15      0.18511   0.21816   0.55024
O16      0.06391   0.24074   0.58381
O17      0.81341   0.21576   0.55148
O18      0.93607   0.23882   0.58203
O19      0.18438   0.80172   0.54991
O20      0.06345   0.77182   0.58335
O21      0.18572   0.22133   0.44394
O22      0.06397   0.23380   0.41314
O23      0.81235   0.78971   0.44585
O24      0.93427   0.77229   0.41594
O25      0.60342   0.11891   0.49866
O26      0.56257   0.26977   0.41608
O27      0.68655   0.28565   0.44467
O28      0.63660  -0.00165   0.40935
O29      0.39235   0.88715   0.49829
O30      0.43387   0.74118   0.41515
O31      0.35655   1.00717   0.40890
O32      0.31024   0.71954   0.44356
O33      0.39228   0.12371   0.49870
O34      0.31117   0.30034   0.55109
O35      0.35314   0.00529   0.58719
O36      0.43302   0.26058   0.58415
O37      0.60219   0.87673   0.49869
O38      0.64054   0.99856   0.58690
O39      0.56203   0.73653   0.58382
O40      0.68477   0.70769   0.55103
O41      0.30997   0.71723   0.54993
O42      0.43194   0.74325   0.58319
O43      0.68621   0.28863   0.55076
O44      0.56303   0.26222   0.58284
O45      0.56192   0.72986   0.41511
O46      0.68539   0.71159   0.44500
O47      0.31228   0.30102   0.44479
O48      0.43425   0.26543   0.41425
O49      0.26655   0.01065   0.49704
O50      0.22945   0.51100   0.49681
O51     -0.26866  -0.00034   0.49861
O52     -0.23299   0.49977   0.49771
O53     -0.00003   0.00335   0.46490
O54     -0.00013  -0.30690   0.49959
O55      0.00200   0.31508   0.49844
O56      0.00095   0.00557  -0.46639
O57      0.49568   0.50041   0.46388
O58      0.49686   0.19302   0.49988
O59      0.49871   0.80715   0.49985
O60      0.49609   0.50026  -0.46204
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1    16r     0.1363   0.7121   0.4375
#    2     4f     0.2500   0.2500   0.5000
#    3     8n     0.0000  -0.2187   0.4422
#
#   Coordination Sequence :
#
# PCOD3201354 TiSi6O15        R =  0.0177   65
#   3
#  16  4  8
#    4   9  17  25  32  39  47  56   0   0
#    6  14  22  28  34  42  50  56   0   0
#    4   9  15  21  31  39  46  56   0   0
#
#_framework_density    6.55
#
