data_PCOD3202563
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3202563 R =  0.0169
Probable space group: P M N A
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    2
_cell_length_a         14.2860
_cell_length_b         13.0158
_cell_length_c          6.5205
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1212.44
_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      0.50087  -0.00615   0.01049
Ti2     -0.00271  -0.00083   0.51037
Si3     -0.00305   0.11610  -0.06350
Si4      0.49937  -0.12005   0.43416
Si5      0.49993   0.11681   0.58306
Si6      0.00073  -0.12089   0.08575
Si7      0.15811   0.09815   0.15602
Si8      0.34009  -0.09618   0.64841
Si9      0.33962   0.09549   0.36151
Si10      0.16137  -0.09099  -0.13438
Si11     -0.15920  -0.10384  -0.12953
Si12      0.66014   0.09312   0.37282
Si13      0.66438  -0.09794   0.65541
Si14     -0.16477   0.08836   0.15169
O1      0.50788  -0.12685   0.18726
O2      0.39681   0.04583   0.17314
O3      0.58849   0.06244   0.19209
O4      0.49302   0.11367  -0.16980
O5      0.41206  -0.07502  -0.16668
O6      0.60609  -0.05459  -0.15071
O7      0.01173  -0.12058   0.33199
O8      0.08455   0.07333   0.33699
O9     -0.10819   0.04288   0.34489
O10     -0.01530   0.11861   0.69067
O11      0.10273  -0.04440   0.67751
O12     -0.08826  -0.07597   0.68654
O13     -0.00240  -0.00260   0.00964
O14      0.09509   0.16801   0.00406
O15     -0.09366   0.16807   0.04190
O16      0.49947  -0.00050   0.50048
O17      0.40092  -0.17064   0.50189
O18      0.59112  -0.17133   0.53663
O19      0.41022   0.17227   0.48009
O20      0.59825   0.16811   0.51619
O21      0.09205  -0.17090  -0.01992
O22     -0.09657  -0.17492   0.02034
O23      0.24849   0.14926   0.26240
O24      0.18840  -0.00318   0.02937
O25      0.31249   0.00603   0.52269
O26      0.25042  -0.14585   0.76058
O27     -0.19109  -0.00206  -0.00631
O28     -0.24733  -0.15642  -0.24329
O29      0.69307  -0.00511   0.50467
O30      0.74623   0.14555   0.25223
#
#_symmetry_space_group_name_H-M  P M N A
#_symmetry_Int_Tables_number   53
#
#   Coordination Sequence :
#
# PCOD3202563 TiSi6O15        R =  0.0169   53
#   3
#   2  4  8
#    6  10  14  26  22  32  42  34  54   0
#    4   8  16  20  26  32  36  44  46   0
#    4  10  16  19  28  32  35  45  46   0
#
#_framework_density   11.55
#
