data_PCOD3203507
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi4O11       PCOD3203507 R =  0.0142
Probable space group: P 2/C
;
_chemical_formula_sum  "Ti Si4 O11"
_cell_formula_units_Z    2
_cell_length_a          5.1706
_cell_length_b         21.2252
_cell_length_c          7.7459
_cell_angle_alpha     90.000
_cell_angle_beta     110.931
_cell_angle_gamma     90.000
_cell_volume           793.99
_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     -0.00201   0.49908  -0.00198
Ti2     -0.00418   0.49846   0.49780
Si3      0.52887   0.41370   0.24540
Si4      0.46091  -0.41631  -0.24964
Si5      0.19042   0.65367   0.12386
Si6     -0.18590   0.65378   0.37206
Si7     -0.20352  -0.65559  -0.12874
Si8      0.17271  -0.65646   0.62343
Si9      0.02745  -0.66590   0.24602
Si10     -0.03918   0.66293  -0.25222
O1     -0.00486   0.48902   0.24749
O2      0.35634   0.45686   0.07089
O3      0.18078   0.58077   0.06453
O4     -0.18567   0.41748  -0.06770
O5     -0.00344   0.50865  -0.25233
O6     -0.36142   0.54101  -0.07524
O7     -0.17757   0.58107   0.43247
O8     -0.36898   0.45904   0.42481
O9      0.17089   0.41623   0.56356
O10      0.36045   0.53828   0.57110
O11      0.33373   0.35865   0.27080
O12      0.81235   0.39123   0.22257
O13      0.17785  -0.39423  -0.22604
O14      0.65390  -0.36080  -0.27567
O15     -0.00248   0.66384   0.24465
O16      0.08586   0.69876  -0.05650
O17      0.50012   0.67321   0.25303
O18     -0.06551   0.69682   0.55640
O19     -0.09413  -0.70157   0.05016
O20     -0.01754  -0.66603  -0.25402
O21     -0.51505  -0.67573  -0.25206
O22      0.05942  -0.69962   0.43901
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Starting Wyckoff positions:
#
#    1     2c     0.0000   0.5000   0.0000
#    2     2f     0.5000   0.3727   0.2500
#    3     4g     0.1431   0.6658   0.1053
#    4     2e     0.0000  -0.7207   0.2500
#
#   Coordination Sequence :
#
# PCOD3203507 TiSi4O11        R =  0.0142   13
#   4
#   2  2  4  2
#    6  18  32  44  56  70  80  96   0   0
#    4  14  28  44  54  66  82  90   0   0
#    4  12  25  36  49  59  74  86   0   0
#    4  10  24  40  50  64  72  92   0   0
#
#_framework_density   12.59
#
