data_PCOD3201485
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3201485 R =  0.0097
Probable space group: P 2/C
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    2
_cell_length_a          5.1982
_cell_length_b         28.2128
_cell_length_c         12.7219
_cell_angle_alpha     90.000
_cell_angle_beta     113.004
_cell_angle_gamma     90.000
_cell_volume          1717.38
_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      0.50194   0.00099   0.00027
Ti2      0.50276   0.00033   0.50064
Si3      0.47978  -0.03852   0.24702
Si4      0.53521   0.03984  -0.24540
Si5     -0.10649   0.09743   0.11305
Si6      0.13445   0.09825   0.38647
Si7      0.11597  -0.09561  -0.11396
Si8     -0.12173  -0.09714   0.61299
Si9     -0.01797  -0.10374   0.24755
Si10      0.03225   0.10452  -0.24644
Si11      0.28502   0.11234  -0.01353
Si12     -0.25300   0.11059   0.51387
Si13     -0.27277  -0.11004   0.01233
Si14      0.26688  -0.11011   0.48612
O1      0.43375  -0.00432   0.13999
O2      0.57391   0.00593  -0.13856
O3      0.18365  -0.04073  -0.07768
O4      0.26085   0.05652  -0.04429
O5      0.82293   0.04252   0.07816
O6      0.74586  -0.05429   0.04399
O7      0.56649  -0.00657   0.36037
O8      0.19089   0.04327   0.42313
O9      0.25152  -0.05390   0.46059
O10      0.81842  -0.04212   0.57722
O11      0.75541   0.05443   0.53993
O12      0.44423   0.00739   0.64175
O13      0.19729  -0.06658   0.23058
O14      0.72470  -0.07573   0.25956
O15      0.29369   0.07785  -0.25863
O16      0.82248   0.06638  -0.22883
O17      0.00827   0.10287   0.24969
O18      0.11123   0.12017   0.06548
O19     -0.39389   0.12715   0.05440
O20     -0.06984   0.12149   0.44022
O21      0.42862   0.12611   0.44110
O22     -0.09966  -0.11878  -0.06620
O23      0.40582  -0.12473  -0.05670
O24      0.00101  -0.10166  -0.25023
O25      0.08789  -0.12044   0.56203
O26     -0.41416  -0.12543   0.55708
O27     -0.13769  -0.13660   0.13424
O28      0.13619  -0.13462   0.36167
O29      0.14743   0.13852  -0.13553
O30     -0.12715   0.13483  -0.36131
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Starting Wyckoff positions:
#
#    1     2d     0.5000   0.0000   0.0000
#    2     2f     0.5000  -0.0394   0.2500
#    3     4g     0.0324   0.1068   0.1388
#    4     2e     0.0000  -0.1344   0.2500
#    5     4g     0.2214   0.1119  -0.0165
#
#   Coordination Sequence :
#
# PCOD3201485 TiSi6O15        R =  0.0097   13
#   5
#   2  2  4  2  4
#    6  12  26  30  44  48  60  70   0   0
#    4  14  22  32  42  50  64  64   0   0
#    4  12  23  30  39  50  57  67   0   0
#    4  10  22  32  42  52  54  70   0   0
#    4  11  21  31  39  49  58  66   0   0
#
#_framework_density    8.15
#
