data_PCOD3201487
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti2Si5O16      PCOD3201487 R =  0.0195
Probable space group: P 2/C
;
_chemical_formula_sum  "Ti2 Si5 O16"
_cell_formula_units_Z    2
_cell_length_a          7.6150
_cell_length_b         29.8960
_cell_length_c          7.7445
_cell_angle_alpha     90.000
_cell_angle_beta      89.859
_cell_angle_gamma     90.000
_cell_volume          1763.08
_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      0.50295   0.49959   0.00243
Ti2      0.50305   0.49913   0.50236
Ti3      0.00314   0.49985   0.00147
Ti4      0.00343   0.50003   0.50174
Si5     -0.07033   0.61648  -0.05985
Si6      0.09154   0.61550   0.57047
Si7      0.08022  -0.61618   0.06774
Si8     -0.07891  -0.61617   0.43886
Si9      0.01124   0.61790   0.25489
Si10     -0.00387  -0.61831  -0.24448
Si11      0.35256  -0.60478  -0.13221
Si12     -0.35896  -0.60669   0.63477
Si13     -0.34288   0.60376   0.13569
Si14      0.36783   0.60504   0.36882
O1      0.50693   0.48750   0.25213
O2      0.25322   0.51290   0.00983
O3      0.75330   0.48661  -0.00672
O4      0.55582   0.56181   0.05138
O5      0.45277   0.43736  -0.04842
O6      0.49884   0.51103  -0.24790
O7      0.25291   0.48627   0.49916
O8      0.45832   0.56161   0.45248
O9      0.75293   0.51276   0.50440
O10      0.54929   0.43678   0.55158
O11     -0.00269   0.50463   0.25180
O12     -0.04680   0.56386  -0.01830
O13      0.05346   0.43586   0.02094
O14      0.00969   0.49493  -0.24841
O15      0.05840   0.56380   0.52168
O16     -0.04904   0.43600   0.48332
O17      0.02994   0.64721   0.08126
O18     -0.27391   0.63055  -0.03307
O19      0.01191   0.62822  -0.24452
O20     -0.01111   0.64641   0.43031
O21      0.29400   0.63003   0.53998
O22      0.00270  -0.62788   0.25442
O23     -0.02224  -0.64740  -0.07012
O24      0.28272  -0.63091   0.03748
O25     -0.28135  -0.63157   0.46543
O26      0.02040  -0.64701   0.58046
O27     -0.16702   0.58895   0.23675
O28      0.19347   0.59041   0.26522
O29      0.17554  -0.58965  -0.23071
O30     -0.18677  -0.59118  -0.25902
O31      0.49221  -0.63106  -0.25152
O32     -0.48397   0.62959   0.25490
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Starting Wyckoff positions:
#
#    1     2b     0.5000   0.5000   0.0000
#    2     2c     0.0000   0.5000   0.0000
#    3     4g    -0.0621   0.6171  -0.0964
#    4     2e     0.0000   0.6741   0.2500
#    5     4g     0.3396  -0.5986  -0.1746
#
#   Coordination Sequence :
#
# PCOD3201487 Ti2Si5O16       R =  0.0195   13
#   5
#   2  2  4  2  4
#    6  18  34  46  62  74  90 102   0   0
#    6  18  32  48  60  76  88 104   0   0
#    4  10  20  33  49  60  75  88   0   0
#    4   8  20  38  44  64  74  88   0   0
#    4  10  22  37  52  63  77  93   0   0
#
#_framework_density    7.94
#
