data_PCOD3201364
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi3O9        PCOD3201364 R =  0.0081
Probable space group: P 2/M
;
_chemical_formula_sum  "Ti Si3 O9"
_cell_formula_units_Z    2
_cell_length_a          7.8464
_cell_length_b         15.1896
_cell_length_c          5.2495
_cell_angle_alpha     90.000
_cell_angle_beta     111.710
_cell_angle_gamma     90.000
_cell_volume           581.27
_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      0.00431   0.49414   0.00935
Si2      0.00165   0.64935   0.51030
Si3      0.00302  -0.66101   0.50673
Si4      0.40125   0.69037  -0.29445
Si5     -0.39626   0.69310   0.32244
Si6     -0.39587  -0.70075   0.31101
Si7      0.40103  -0.70139  -0.30349
Ti8      0.50475   0.49489   0.50713
O1     -0.02506   0.58245   0.26014
O2      0.26772   0.49529   0.20792
O3     -0.02053   0.39930   0.24363
O4      0.02764   0.58918  -0.22558
O5     -0.25895   0.49363  -0.19175
O6      0.03154   0.40544  -0.24168
O7     -0.17821   0.71092   0.43696
O8      0.18356   0.70885   0.57615
O9     -0.17858  -0.72075   0.43981
O10      0.18406  -0.72175   0.58153
O11      0.49793   0.72702   0.01327
O12      0.42335   0.58472  -0.29695
O13      0.50517   0.73161  -0.48075
O14     -0.41292   0.58694   0.32063
O15     -0.49307  -0.73701   0.00307
O16     -0.41357  -0.59495   0.31257
O17     -0.50077  -0.74002   0.49902
O18      0.42008  -0.59565  -0.30447
#
#_symmetry_space_group_name_H-M  P 2/M
#_symmetry_Int_Tables_number   10
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.5000   0.0000
#    2     2k     0.0000   0.6394   0.5000
#    3     4o     0.4216   0.7133  -0.3010
#    4     1h     0.5000   0.5000   0.5000
#
#   Coordination Sequence :
#
# PCOD3201364 TiSi3O9         R =  0.0081   10
#   4
#   1  2  4  1
#    6  16  26  32  48  48  68   0   0   0
#    4  13  24  34  40  54  60   0   0   0
#    4  11  22  31  40  50  59   0   0   0
#    6  14  24  34  40  56  56   0   0   0
#
#_framework_density   13.76
#
