data_PCOD3203771
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi12O27      PCOD3203771 R =  0.0120
Probable space group: P -3 1 C
;
_chemical_formula_sum  "Ti Si12 O27"
_cell_formula_units_Z    2
_cell_length_a         20.3039
_cell_length_b         20.3039
_cell_length_c          5.2751
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1883.32
_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
Ti1      0.66437   0.33271   0.25959
Ti2      0.33410   0.66435   0.74733
Si3      0.71284   0.50302   0.01120
Si4     -0.50504   0.20784   0.01297
Si5     -0.21178  -0.71178  -0.00070
Si6     -0.50644  -0.71779   0.50064
Si7     -0.21209   0.50275   0.49849
Si8      0.71431   0.21043   0.48590
Si9     -0.72254  -0.50727  -0.00781
Si10      0.50520  -0.21962  -0.00335
Si11      0.21771   0.72114  -0.01530
Si12      0.50294   0.70582   0.51086
Si13      0.20566  -0.50394   0.50682
Si14     -0.70453  -0.20720   0.49840
Si15     -0.58978  -0.02984  -0.50557
Si16      0.02791  -0.56333  -0.49786
Si17      0.56382   0.58928  -0.48924
Si18      0.04080   0.59581   0.97879
Si19      0.55314  -0.04371   0.98225
Si20     -0.59329  -0.55339   0.98422
Si21      0.58964   0.03240   0.48801
Si22     -0.03458   0.55429   0.48651
Si23     -0.55476  -0.58960   0.49419
Si24     -0.03344  -0.59045   0.00222
Si25     -0.55989   0.02999  -0.00239
Si26      0.59030   0.55814   0.00847
O1      0.66643   0.41171   0.04443
O2      0.66639   0.25425   0.46600
O3      0.58629   0.25670   0.03947
O4      0.74146   0.41129   0.47505
O5      0.74060   0.33171   0.03738
O6      0.58518   0.32895   0.47698
O7      0.41146   0.66237   0.53419
O8      0.25603   0.58732   0.52968
O9      0.25757   0.66976   0.95658
O10      0.33659   0.74258   0.52743
O11      0.41423   0.73949   0.96415
O12      0.32785   0.58393   0.96482
O13      0.64504   0.52219   0.00000
O14      0.76649   0.53764   0.25766
O15      0.76325   0.52685  -0.24281
O16     -0.52418   0.12083   0.00286
O17     -0.54039   0.22703   0.25713
O18     -0.53045   0.23258  -0.24317
O19     -0.12458  -0.64377  -0.00227
O20     -0.23145  -0.76775   0.24018
O21     -0.23545  -0.76022  -0.25910
O22     -0.52900  -0.65238   0.51087
O23     -0.12428   0.52420   0.49965
O24      0.65105   0.12169   0.50104
O25     -0.77387  -0.53015   0.24463
O26     -0.66311  -0.53734   0.00822
O27     -0.77693  -0.54137  -0.25222
O28      0.52861  -0.24595   0.25267
O29      0.53662  -0.12973   0.00384
O30      0.53976  -0.24093  -0.24482
O31      0.12737   0.66464  -0.00573
O32      0.24759   0.77142   0.23911
O33      0.24107   0.77652  -0.25940
O34      0.51965   0.63624   0.50408
O35      0.11897  -0.52190   0.50216
O36     -0.63523  -0.12094   0.49811
O37     -0.61216  -0.00035  -0.25352
O38     -0.61461  -0.00271  -0.75730
O39     -0.49850   0.00998  -0.50809
O40     -0.00267  -0.61417  -0.24467
O41     -0.00310  -0.61455  -0.75071
O42     -0.00811  -0.50831  -0.49999
O43      0.61465   0.61374  -0.23534
O44      0.61494   0.61136  -0.74213
O45      0.51120   0.49814  -0.49027
O46      0.00358   0.60920   0.72836
O47     -0.00268   0.60118   1.22638
O48      0.03753   0.51524   0.96690
O49      0.60303  -0.00810   0.72946
O50      0.60371   0.00049   1.22633
O51      0.47571  -0.04089   0.97281
O52     -0.61048  -0.60431   0.73160
O53     -0.59894  -0.60322   1.22915
O54     -0.51297  -0.47616   0.96880
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Starting Wyckoff positions:
#
#    1     2d     0.6667   0.3333   0.2500
#    2    12i     0.7288   0.5077   0.0243
#    3    12i    -0.5951  -0.0418  -0.4816
#
#   Coordination Sequence :
#
# PCOD3203771 TiSi12O27       R =  0.0120  163
#   3
#   2 12 12
#    6  12  26  30  50  66 104   0   0   0
#    4  12  24  34  48  72  93   0   0   0
#    4  10  21  34  51  61  88   0   0   0
#
#_framework_density   13.81
#
