data_PCOD3203589
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi14O31      PCOD3203589 R =  0.0152
Probable space group: P -6
;
_chemical_formula_sum  "Ti Si14 O31"
_cell_formula_units_Z    1
_cell_length_a         10.3686
_cell_length_b         10.3686
_cell_length_c         13.4918
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1256.15
_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      0.66178   0.33401   0.50380
Si2      0.50165  -0.01206   0.39525
Si3      0.00598   0.51769   0.39071
Si4     -0.51907  -0.50120   0.39425
Si5      0.50165  -0.01185  -0.38687
Si6      0.00900   0.51805  -0.39103
Si7     -0.51941  -0.50082  -0.38859
Si8      0.15534   0.34019   0.37758
Si9     -0.33411  -0.17559   0.38696
Si10      0.17688  -0.15463   0.38218
Si11      0.15435   0.33788  -0.38425
Si12     -0.33662  -0.17765  -0.37445
Si13      0.17648  -0.15628  -0.37917
Si14      0.00109   0.00406   0.38299
Si15     -0.00263   0.00052  -0.37961
O1      0.59007   0.16568   0.40877
O2      0.82887   0.42972   0.40773
O3      0.59010   0.16614   0.59927
O4      0.56489   0.40503   0.40854
O5      0.83071   0.43071   0.59837
O6      0.56672   0.40731   0.59885
O7      0.34428  -0.07718   0.33907
O8      0.59842  -0.07641   0.34432
O9      0.46248  -0.08637   0.50429
O10      0.07046   0.42373   0.33574
O11      0.07278   0.67911   0.33954
O12      0.08126   0.55266   0.49942
O13     -0.41861  -0.34198   0.34163
O14     -0.55493  -0.46113   0.50267
O15     -0.67660  -0.59053   0.33725
O16      0.34242  -0.07588  -0.33359
O17      0.59683  -0.07640  -0.33369
O18      0.07233   0.42150  -0.33856
O19      0.07593   0.67711  -0.33674
O20     -0.42519  -0.34486  -0.33111
O21     -0.68113  -0.59608  -0.33792
O22      0.06063   0.16965   0.34145
O23      0.15717   0.34434   0.49698
O24     -0.16643  -0.10185   0.34480
O25     -0.33815  -0.17982   0.50604
O26      0.10714  -0.05590   0.34261
O27      0.18009  -0.15600   0.50144
O28      0.05984   0.16920  -0.34395
O29     -0.16727  -0.10367  -0.33610
O30      0.10392  -0.05958  -0.33991
O31     -0.00278  -0.00066   0.50162
#
#_symmetry_space_group_name_H-M  P -6
#_symmetry_Int_Tables_number  174
#
#   Starting Wyckoff positions:
#
#    1     1f     0.6667   0.3333   0.5000
#    2     6l     0.5221   0.0102   0.3651
#    3     6l     0.1413   0.3182   0.3641
#    4     2g     0.0000   0.0000   0.3915
#
#   Coordination Sequence :
#
# PCOD3203589 TiSi14O31       R =  0.0152  174
#   4
#   1  6  6  2
#    6  12  18  18  30  36  42  36  54   0
#    4  10  17  24  27  36  37  48  47   0
#    4   9  17  23  30  30  42  44  54   0
#    4   9  15  21  30  36  36  48  48   0
#
#_framework_density   11.94
#
