data_PCOD3201114
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti4Si9O30      PCOD3201114 R =  0.0138
Probable space group: P -4 2 M
;
_chemical_formula_sum  "Ti4 Si9 O30"
_cell_formula_units_Z    1
_cell_length_a          7.1396
_cell_length_b          7.1396
_cell_length_c         25.7012
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1310.10
_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      0.49506   0.50022   0.50193
Ti2      0.17617   0.18051   0.45146
Ti3     -0.18781  -0.18231   0.45048
Ti4      0.17208  -0.18480  -0.44760
Ti5     -0.18778   0.18122  -0.44766
Si6      0.00619  -0.30253  -0.33478
Si7     -0.01409   0.29743  -0.33545
Si8     -0.29719  -0.00554   0.33814
Si9      0.30076   0.00987   0.33991
Si10     -0.01043  -0.29739   0.33875
Si11      0.01119   0.30199   0.33848
Si12      0.29523  -0.00849  -0.33650
Si13     -0.30257   0.00281  -0.33598
O1      0.36297   0.36611   0.46797
O2      0.62287   0.63437   0.46681
O3      0.35947   0.63000   0.53605
O4      0.62648   0.36850   0.53654
O5     -0.00365  -0.00196   0.42708
O6      0.34538   0.07424   0.39893
O7      0.07289   0.34609   0.39787
O8      0.26732  -0.00223   0.50213
O9     -0.00619   0.27479   0.50178
O10     -0.34775  -0.07137   0.39688
O11     -0.08079  -0.34691   0.39715
O12     -0.00905  -0.27767   0.50167
O13     -0.28018   0.00020   0.50128
O14     -0.00702  -0.00128  -0.42354
O15      0.06856  -0.34969  -0.39403
O16      0.34076  -0.07737  -0.39522
O17     -0.08055   0.34525  -0.39419
O18     -0.35163   0.07129  -0.39462
O19      0.16470  -0.16775  -0.31037
O20     -0.19178  -0.19353  -0.33513
O21     -0.00362  -0.50325  -0.30582
O22      0.18325   0.18724  -0.33617
O23     -0.17166   0.16252  -0.31032
O24     -0.16865  -0.16664   0.31234
O25     -0.18611   0.19089   0.33778
O26     -0.50000   0.00247   0.31005
O27      0.18565  -0.18478   0.33944
O28      0.17168   0.17012   0.31366
O29      0.00289  -0.49738   0.30946
O30      0.49593  -0.00255  -0.30736
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Starting Wyckoff positions:
#
#    1     1b     0.5000   0.5000   0.5000
#    2     4n     0.1886   0.1886   0.4466
#    3     8o    -0.0262  -0.3080  -0.3288
#
#   Coordination Sequence :
#
# PCOD3201114 Ti4Si9O30       R =  0.0138  111
#   3
#   1  4  8
#    4  20  32  36  68  56  68 116  80   0
#    6  14  30  46  46  68  84  76 108   0
#    4  10  22  35  48  56  71  81  90   0
#
#_framework_density    9.92
#
