data_PCOD3201642
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3201642 R =  0.0198
Probable space group: C M M M
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    4
_cell_length_a          7.6898
_cell_length_b         16.1153
_cell_length_c         19.6630
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2436.71
_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      0.24444   0.25043   0.00254
Ti2      0.74470   0.25090   0.00068
Ti3      0.75002   0.74894  -0.00155
Ti4      0.24986   0.74892  -0.00119
Si5      0.32182   0.08210  -0.07451
Si6     -0.32452  -0.08067  -0.07554
Si7     -0.32764   0.08038   0.07733
Si8      0.32882  -0.08228   0.07731
Si9     -0.32316  -0.08211   0.07692
Si10      0.32314   0.08131   0.07799
Si11      0.32649  -0.08101  -0.07510
Si12     -0.32923   0.08150  -0.07516
Si13      0.81848   0.57901  -0.07903
Si14      0.17404   0.41962  -0.07646
Si15      0.17266   0.57919   0.07502
Si16      0.81544   0.42156   0.07490
Si17      0.17193   0.42160   0.07656
Si18      0.81598   0.57809   0.07400
Si19      0.81659   0.42072  -0.07791
Si20      0.17503   0.57828  -0.07820
O1      0.49477   0.22886   0.00173
O2      0.21046   0.16593  -0.06774
O3      0.21176   0.16542   0.07251
O4      0.27935   0.33421  -0.06839
O5      0.27620   0.33546   0.07235
O6     -0.00539   0.27257   0.00166
O7      0.71070   0.33550   0.07064
O8      0.71115   0.33505  -0.06974
O9      0.77880   0.16596   0.07056
O10      0.77935   0.16645  -0.06940
O11      0.49983   0.77040  -0.00162
O12      0.71584   0.66541  -0.07241
O13      0.71312   0.66445   0.06826
O14      0.99981   0.72740  -0.00102
O15      0.78377   0.83432  -0.07104
O16      0.78353   0.83276   0.06929
O17      0.28091   0.66423   0.06912
O18      0.28101   0.66379  -0.07121
O19      0.21943   0.83329   0.06952
O20      0.21684   0.83410  -0.07085
O21      0.38873   0.06038   0.00153
O22      0.22316   0.00006  -0.10117
O23      0.49595   0.09684  -0.11904
O24     -0.38937  -0.05955   0.00083
O25     -0.22550   0.00124  -0.10246
O26     -0.49933  -0.09471  -0.11975
O27     -0.22380  -0.00028   0.10367
O28     -0.39307   0.05865   0.00107
O29     -0.50156   0.09513   0.12188
O30      0.22576  -0.00136   0.10405
O31      0.39338  -0.05979   0.00100
O32      0.50303  -0.09724   0.12147
O33      0.87415   0.55288  -0.00238
O34      0.71514   0.49984  -0.10864
O35      0.99750   0.59235  -0.12047
O36      0.11627   0.44619  -0.00030
O37      0.27749   0.49821  -0.10705
O38     -0.00385   0.40502  -0.11846
O39      0.27606   0.50073   0.10590
O40      0.11645   0.55354  -0.00157
O41     -0.00642   0.59216   0.11649
O42      0.70949   0.50027   0.10429
O43      0.87337   0.44670  -0.00150
O44      0.99248   0.40849   0.11789
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     4e     0.2500   0.2500   0.0000
#    2    16r     0.2821   0.0907  -0.0879
#
#   Coordination Sequence :
#
# PCOD3201642 TiSi4O11        R =  0.0198   65
#   2
#   4 16
#    6  14  20  26  34  40  46  54   0   0
#    4   8  15  25  33  40  47  53   0   0
#
#_framework_density    8.21
#
