data_PCOD3202128
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3202128 R =  0.0131
Probable space group: P 21
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    2
_cell_length_a          5.3683
_cell_length_b         11.3423
_cell_length_c         12.5366
_cell_angle_alpha     90.000
_cell_angle_beta      87.346
_cell_angle_gamma     90.000
_cell_volume           762.52
_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      0.13728   0.50607   0.46900
Ti2      0.86907   0.00357   0.54569
Si3      0.35362   0.13795   0.61991
Si4     -0.34982   0.63996  -0.60371
Si5      0.65612  -0.10260   0.32136
Si6     -0.64891   0.39658  -0.30812
Si7      0.11699   0.21165   0.42178
Si8     -0.11690   0.70980  -0.40482
Si9      0.16081  -0.00260   0.31842
Si10     -0.15172   0.49643  -0.30228
O1      0.11756   0.35142   0.40277
O2     -0.09874   0.56577   0.36828
O3      0.13811   0.66171   0.53665
O4     -0.13549   0.46430   0.57145
O5      0.41685   0.55507   0.37474
O6      0.36954   0.44523   0.57079
O7      0.58783   0.05307   0.63908
O8      0.63731  -0.05638   0.44326
O9      1.10094   0.06475   0.64744
O10      0.86426   0.16005   0.47902
O11      1.14433  -0.03672   0.44414
O12      0.88534  -0.15037   0.61357
O13      0.34444   0.17784   0.49653
O14      0.35697   0.25460   0.69280
O15     -0.34426   0.67740  -0.47985
O16     -0.35195   0.75542  -0.67785
O17      0.41552  -0.05311   0.26338
O18      0.91580  -0.05594   0.26644
O19     -0.40688   0.44393  -0.24929
O20     -0.90522   0.44390  -0.25082
O21      0.15949   0.13965   0.31112
O22     -0.15627   0.63846  -0.29383
#
#_symmetry_space_group_name_H-M  P 21
#_symmetry_Int_Tables_number    4
#
#   Coordination Sequence :
#
# PCOD3202128 TiSi4O11        R =  0.0131    4
#   5
#   2  2  2  2  2
#    6  11  19  23  31  35  43   0   0   0
#    4  12  18  22  32  34  44   0   0   0
#    4  10  17  26  28  38  40   0   0   0
#    4  10  19  23  31  35  43   0   0   0
#    4   9  17  24  32  34  44   0   0   0
#
#_framework_density   13.11
#
