data_PCOD3201087
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi12O27      PCOD3201087 R =  0.0188
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Ti Si12 O27"
_cell_formula_units_Z    2
_cell_length_a         17.6662
_cell_length_b         17.6662
_cell_length_c          7.0197
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1897.30
_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      0.33248   0.67107   0.01410
Ti2      0.66721   0.33387   0.00768
Si3      0.23498   0.46850   0.21361
Si4     -0.46879  -0.22705   0.21811
Si5      0.22327  -0.23586   0.20359
Si6     -0.23404  -0.47059   0.22113
Si7      0.46761   0.24343   0.20840
Si8     -0.24851   0.22756   0.21540
Si9      0.46715   0.22842  -0.19236
Si10     -0.24990  -0.47350  -0.19527
Si11     -0.23103   0.23941  -0.20128
Si12     -0.47074  -0.23511  -0.20313
Si13      0.22655   0.47215  -0.20022
Si14      0.23178  -0.22842  -0.20947
Si15     -0.10713   0.35898   0.50220
Si16     -0.36098  -0.46098   0.50473
Si17      0.46399   0.10782   0.50276
Si18      0.09834  -0.35833   0.49816
Si19      0.35787   0.46410   0.50752
Si20     -0.46679  -0.10297   0.50602
Si21      0.35692  -0.10099   0.49512
Si22     -0.46545  -0.35760   0.50218
Si23      0.10056   0.46471   0.49517
Si24     -0.36017   0.10513   0.52107
Si25      0.46217   0.36079   0.51590
Si26     -0.10864  -0.46341   0.51621
O1      0.28876   0.57367   0.20687
O2      0.25569   0.57164  -0.14480
O3      0.25477   0.69389   0.16923
O4      0.28665   0.72211  -0.18134
O5      0.42610   0.72459   0.20886
O6      0.42457   0.71394  -0.18364
O7      0.56549   0.31897   0.15437
O8      0.56491   0.24913  -0.14118
O9      0.67570   0.25126   0.17484
O10      0.72057   0.29631  -0.19774
O11      0.72048   0.42450   0.21352
O12      0.67710   0.42578  -0.15920
O13      0.21104   0.42480   0.00438
O14      0.29309   0.43591   0.32635
O15      0.14391   0.44201   0.31809
O16     -0.42869  -0.21083   0.00668
O17     -0.43858  -0.13364   0.31555
O18     -0.44034  -0.28731   0.33291
O19      0.20582  -0.20794  -0.00338
O20      0.13313  -0.29204   0.31930
O21      0.29589  -0.15057   0.31379
O22     -0.21778  -0.42858   0.01130
O23     -0.29456  -0.44067   0.32992
O24     -0.14185  -0.43759   0.32631
O25      0.41608   0.21010   0.00838
O26      0.46418   0.16096   0.31520
O27      0.43071   0.29252   0.34028
O28     -0.21479   0.21502   0.01054
O29     -0.16352   0.30013   0.32458
O30     -0.29974   0.13761   0.33308
O31      0.42877   0.14268  -0.32533
O32      0.46268   0.30662  -0.29919
O33     -0.30235  -0.43391  -0.30487
O34     -0.16453  -0.45711  -0.30937
O35     -0.14008   0.29661  -0.31274
O36     -0.29431   0.14711  -0.30191
O37     -0.44320  -0.14777  -0.32153
O38     -0.44663  -0.30225  -0.30340
O39      0.30057   0.46279  -0.31201
O40      0.13733   0.43965  -0.31903
O41      0.14396  -0.29544  -0.32054
O42      0.29277  -0.13864  -0.32270
O43     -0.00355   0.39932   0.47768
O44     -0.12856   0.43722   0.51632
O45     -0.40132  -0.39730   0.48750
O46     -0.43834  -0.56079   0.49218
O47      0.40052   0.00371   0.47850
O48      0.56346   0.12943   0.53120
O49     -0.00497  -0.39827   0.53066
O50      0.12192  -0.43530   0.48935
O51      0.39790   0.40059   0.53863
O52      0.43530   0.56406   0.48338
O53     -0.40437   0.00070   0.53046
O54     -0.56725  -0.12635   0.50782
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2    12o     0.2208   0.4415   0.2140
#    3    12q    -0.1048   0.3623   0.5000
#
#   Coordination Sequence :
#
# PCOD3201087 TiSi12O27       R =  0.0188  191
#   3
#   2 12 12
#    6  12  18  32  45  72  80 126 168 188
#    4  11  19  30  47  62  86 118 153 191
#    4  10  20  30  43  64  88 113 148 193
#
#_framework_density   13.70
#
