data_PCOD3203699
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi18O39      PCOD3203699 R =  0.0176
Probable space group: P -6 M 2
;
_chemical_formula_sum  "Ti Si18 O39"
_cell_formula_units_Z    1
_cell_length_a         11.6941
_cell_length_b         11.6941
_cell_length_c         18.0374
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2136.17
_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     -0.00285  -0.00256   0.49898
Si2     -0.16357   0.14186   0.42015
Si3     -0.15636  -0.31271   0.41893
Si4      0.30004   0.14867   0.41616
Si5     -0.15558   0.15296  -0.41961
Si6     -0.16453  -0.30638  -0.42193
Si7      0.29954   0.15128  -0.42016
Si8      0.33956  -0.07281  -0.40827
Si9      0.06681   0.41294  -0.41232
Si10     -0.41446  -0.34026  -0.40812
Si11      0.33228  -0.08141   0.41328
Si12      0.07111   0.40472   0.41095
Si13     -0.40918  -0.33807   0.41382
Si14      0.07522  -0.32953  -0.40988
Si15     -0.40697  -0.07528  -0.40807
Si16      0.32910   0.40645  -0.41262
Si17      0.07286  -0.34102   0.41207
Si18     -0.41222  -0.07914   0.41398
Si19      0.33819   0.40498   0.41080
O1     -0.11420   0.03733   0.43655
O2     -0.07326  -0.15430   0.42643
O3      0.14156   0.07545   0.42472
O4     -0.07202   0.07815   0.57292
O5     -0.11733  -0.15325   0.56116
O6      0.14114   0.06434   0.57358
O7     -0.05767   0.27509   0.37916
O8     -0.30224   0.05877   0.37738
O9     -0.19508   0.18217   0.50002
O10     -0.29352  -0.35638   0.37713
O11     -0.06392  -0.36012   0.37895
O12     -0.19390  -0.38182   0.49951
O13      0.34812   0.05406   0.37992
O14      0.34975   0.28633   0.37283
O15      0.36354   0.18755   0.49813
O16     -0.06652   0.29182  -0.37823
O17     -0.28851   0.05964  -0.37385
O18     -0.29996  -0.36495  -0.37532
O19     -0.05475  -0.32842  -0.38091
O20      0.35326   0.06416  -0.37979
O21      0.33854   0.28536  -0.37565
O22      0.20076  -0.19490  -0.38135
O23      0.45679  -0.09241  -0.37623
O24      0.33981  -0.07397  -0.49766
O25      0.18898   0.39238  -0.39166
O26      0.08447   0.54721  -0.37695
O27      0.05433   0.41120  -0.50097
O28     -0.39013  -0.19794  -0.38284
O29     -0.40857  -0.34665  -0.49722
O30     -0.55572  -0.45565  -0.37950
O31      0.19243  -0.20062   0.38522
O32      0.44696  -0.10725   0.38303
O33      0.19735   0.39054   0.39074
O34      0.09038   0.54116   0.37816
O35     -0.38706  -0.19624   0.38860
O36     -0.54757  -0.45367   0.38143
O37      0.07045  -0.34142  -0.49879
O38     -0.40650  -0.06574  -0.49715
O39      0.34836   0.40108  -0.50047
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     6n    -0.1621   0.1621   0.4107
#    3    12o     0.3166  -0.0846  -0.4039
#
#   Coordination Sequence :
#
# PCOD3203699 TiSi18O39       R =  0.0176  187
#   3
#   1  6 12
#    6  12  12  24  30  36  36  42  54  60
#    4  10  14  20  30  34  38  45  54  59
#    4   9  15  21  27  34  40  46  52  58
#
#_framework_density    8.89
#
