data_PCOD3202437
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi3O9        PCOD3202437 R =  0.0170
Probable space group: P M M 2
;
_chemical_formula_sum  "Ti Si3 O9"
_cell_formula_units_Z    2
_cell_length_a          5.4502
_cell_length_b          7.3277
_cell_length_c         15.8172
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           631.70
_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      0.74742   0.50044   0.14639
Si2      0.25198   0.49670   0.14788
Ti3     -0.00795   0.24865   0.28868
Ti4     -0.00861  -0.25133   0.28841
Si5      0.23883  -0.28516   0.46802
Si6     -0.26104   0.27562   0.46591
Si7      0.24551   0.27717   0.46815
Si8     -0.26922  -0.28638   0.46433
O1      0.49804   0.49948   0.09154
O2      1.00055   0.49769   0.09356
O3      0.74441   0.32126   0.20631
O4      0.74363   0.68089   0.20515
O5      0.24696   0.31811   0.20794
O6      0.24610   0.67560   0.20819
O7     -0.00559  -0.00132   0.24767
O8     -0.26058   0.18793   0.37188
O9      0.24214   0.19187   0.37348
O10     -0.01161   0.49860   0.33108
O11      0.23798  -0.19594   0.37423
O12     -0.26467  -0.19507   0.37099
O13     -0.01766  -0.23288   0.51236
O14      0.48772  -0.21964   0.51389
O15      0.25254  -0.50394   0.45833
O16     -0.00876   0.22199   0.51317
O17     -0.50663   0.20964   0.51399
O18     -0.27484   0.49422   0.45481
#
#_symmetry_space_group_name_H-M  P M M 2
#_symmetry_Int_Tables_number   25
#
#   Coordination Sequence :
#
# PCOD3202437 TiSi3O9         R =  0.0170   25
#   3
#   2  2  4
#    4  10  22  30  38  46  54  62   0   0
#    6  12  22  30  38  46  54  62   0   0
#    4   9  16  25  34  42  50  58   0   0
#
#_framework_density   12.66
#
