data_PCOD3203784
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3203784 R =  0.0190
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    2
_cell_length_a         10.3267
_cell_length_b         10.3267
_cell_length_c         21.5022
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1985.82
_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      0.33151   0.66417   0.00148
Ti2      0.66615   0.33466   0.00010
Si3      0.15987   0.31792  -0.06865
Si4     -0.32109  -0.15914  -0.06796
Si5      0.16000  -0.16053  -0.06802
Si6     -0.16028  -0.31719  -0.06771
Si7      0.31936   0.15927  -0.06930
Si8     -0.15950   0.16085  -0.06765
Si9      0.31834   0.15923   0.06838
Si10     -0.16148  -0.31879   0.07023
Si11     -0.16263   0.15932   0.06985
Si12     -0.32176  -0.16104   0.06996
Si13      0.15619   0.31543   0.06944
Si14      0.15875  -0.16091   0.07007
O1      0.24932   0.49629  -0.05876
O2      0.24661   0.49442   0.06103
O3      0.24671   0.74766  -0.05883
O4      0.24541   0.74728   0.06120
O5      0.50055   0.75047  -0.05829
O6      0.49944   0.74968   0.06162
O7      0.49793   0.24918  -0.06014
O8      0.49677   0.24943   0.05980
O9      0.75249   0.25139  -0.05933
O10      0.75038   0.25073   0.06026
O11      0.75066   0.50420  -0.05941
O12      0.74853   0.50299   0.06025
O13      0.25969   0.25904  -0.10314
O14     -0.00002   0.25924  -0.10182
O15      0.12292   0.24452   0.00024
O16     -0.26074  -0.25841  -0.10159
O17     -0.26186   0.00097  -0.10097
O18     -0.24877  -0.12459   0.00107
O19     -0.00061  -0.25867  -0.10118
O20      0.26161  -0.00123  -0.10186
O21      0.12371  -0.12421   0.00094
O22     -0.12499  -0.24544   0.00138
O23      0.24561   0.12364  -0.00050
O24     -0.12412   0.12347   0.00116
O25      0.25787   0.25757   0.10293
O26      0.26069   0.00011   0.10234
O27     -0.26144  -0.25964   0.10417
O28     -0.00134  -0.25910   0.10350
O29     -0.26349  -0.00065   0.10302
O30     -0.00257   0.25748   0.10361
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2    12o     0.1664   0.3328  -0.0838
#
#   Coordination Sequence :
#
# PCOD3203784 TiSi6O15        R =  0.0190  191
#   2
#   2 12
#    6  12  15  18  27  36  36  36  48  60
#    4  10  17  23  26  30  37  44  47  50
#
#_framework_density    7.05
#
