data_PCOD3203678
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi10O23      PCOD3203678 R =  0.0159
Probable space group: P -6 2 M
;
_chemical_formula_sum  "Ti Si10 O23"
_cell_formula_units_Z    1
_cell_length_a          8.9713
_cell_length_b          8.9713
_cell_length_c         22.1407
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1543.25
_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      0.00185  -0.00016   0.49944
Si2     -0.34248   0.00156   0.56632
Si3      0.00219  -0.34520   0.56592
Si4      0.34828   0.34693   0.56587
Si5     -0.34561  -0.00229  -0.56626
Si6     -0.00179  -0.34905  -0.56636
Si7      0.34477   0.34558  -0.56680
Si8      0.33248  -0.33285  -0.57293
Si9      0.33574  -0.33123   0.57281
Si10     -0.33077   0.33459   0.57254
Si11     -0.33614   0.33041  -0.57310
O1     -0.16447   0.00150   0.55827
O2      0.00475  -0.16589   0.55797
O3      0.17098   0.16876   0.55710
O4     -0.16751  -0.00202   0.44159
O5     -0.00048  -0.17047   0.44170
O6      0.16759   0.16629   0.44023
O7     -0.31432   0.17482   0.59815
O8     -0.48804  -0.17145   0.59849
O9     -0.41937  -0.00163   0.50010
O10      0.17455  -0.31762   0.59861
O11     -0.17155  -0.48904   0.59809
O12      0.00186  -0.42204   0.49989
O13      0.49312   0.31867   0.59799
O14      0.31976   0.49210   0.59773
O15      0.42159   0.42115   0.49930
O16     -0.31928   0.17053  -0.59837
O17     -0.49086  -0.17416  -0.59894
O18      0.17194  -0.31854  -0.59889
O19     -0.17456  -0.49415  -0.59859
O20      0.48968   0.31736  -0.59917
O21      0.31658   0.49092  -0.59859
O22      0.33428  -0.33128  -0.50011
O23     -0.33346   0.33319   0.49974
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     6i    -0.3461   0.0000   0.5700
#    3     4h     0.3333  -0.3333  -0.5764
#
#   Coordination Sequence :
#
# PCOD3203678 TiSi10O23       R =  0.0159  189
#   3
#   1  6  4
#    6  12  18  18  30  30  42  42  54   0
#    4  10  17  24  27  36  35  48  45   0
#    4   9  18  24  30  30  42  39  54   0
#
#_framework_density    7.13
#
