data_PCOD3202101
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3202101 R =  0.0184
Probable space group: P N -3
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    4
_cell_length_a         12.9172
_cell_length_b         12.9172
_cell_length_c         12.9172
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2155.27
_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      0.49537   0.50272   0.49534
Ti2     -0.00455   0.00152   0.50120
Ti3     -0.00091   0.49363  -0.01005
Ti4      0.50036  -0.00530   0.00430
Si5      0.17503   0.47333   0.16015
Si6      0.32440   0.01988   0.17314
Si7      0.32632   0.47699   0.31802
Si8      0.17012   0.01981   0.32847
Si9      0.16949   0.17357   0.47909
Si10      0.17333   0.32121   0.00925
Si11      0.32318   0.32849   0.47405
Si12      0.32641   0.16845   0.01642
Si13      0.47481   0.17309   0.17283
Si14      0.01889   0.17194   0.32560
Si15      0.47745   0.32585   0.32589
Si16      0.02377   0.32045   0.16353
Si17     -0.17826  -0.48293  -0.17820
Si18      0.67759   0.97582  -0.16471
Si19      0.66605  -0.47799   0.67241
Si20     -0.17064   0.97163   0.67957
Si21     -0.17151  -0.17703  -0.47443
Si22     -0.17211   0.66932   0.97345
Si23      0.67534   0.66868  -0.48223
Si24      0.67282  -0.17879   0.98274
Si25     -0.47566  -0.17454  -0.17245
Si26      0.98491  -0.17581   0.67240
Si27     -0.47999   0.67783   0.66587
Si28      0.97485   0.66621  -0.18302
O1      0.39731   0.55052   0.39019
O2      0.39219   0.40412   0.54572
O3      0.54776   0.39872   0.39845
O4      0.44643   0.60713   0.59364
O5      0.59315   0.45208   0.59947
O6      0.60061   0.59965   0.44537
O7      0.09596  -0.05029   0.40021
O8      0.09608   0.10315   0.55118
O9     -0.05417   0.10194   0.39915
O10      0.05141  -0.09970   0.59963
O11     -0.10440   0.04718   0.60493
O12     -0.10455  -0.10116   0.45229
O13      0.10196   0.54473   0.08844
O14      0.09938   0.39259  -0.06152
O15     -0.04892   0.39303   0.09223
O16      0.04798   0.59377  -0.11226
O17     -0.10434   0.44403  -0.10901
O18     -0.10002   0.59516   0.04320
O19      0.39753  -0.05433   0.10391
O20      0.40104   0.09469  -0.05122
O21      0.54767   0.09695   0.10539
O22      0.45173  -0.10530  -0.09831
O23      0.60404   0.04685  -0.09336
O24      0.60049  -0.10698   0.05484
O25      0.25125   0.53453   0.23720
O26      0.23936   0.39882   0.08259
O27      0.09946   0.39828   0.22623
O28      0.24742  -0.03915   0.25100
O29      0.26126   0.09271   0.09250
O30      0.39928   0.09702   0.23785
O31      0.26045   0.40320   0.39525
O32      0.40485   0.40098   0.25671
O33      0.23405   0.09522   0.40557
O34      0.09352   0.09364   0.26227
O35      0.24625   0.25316   0.53618
O36      0.09392   0.23724   0.40197
O37      0.25071   0.24286  -0.04839
O38      0.09788   0.25610   0.08557
O39      0.40135   0.26212   0.40225
O40      0.40187   0.23491   0.09182
O41      0.53739   0.24852   0.24915
O42     -0.03683   0.24694   0.24365
O43     -0.10256  -0.40908  -0.24593
O44     -0.23956  -0.40710  -0.09956
O45     -0.26008  -0.54200  -0.25073
O46      0.60076   0.90410  -0.23303
O47      0.74062   0.89935  -0.08827
O48      0.75657   1.03383  -0.24104
O49      0.59061  -0.39992   0.73442
O50      0.73627  -0.40816   0.59528
O51     -0.23634   0.89571   0.60421
O52     -0.09030   0.89779   0.74067
O53     -0.24474  -0.25467  -0.53860
O54     -0.09039  -0.24130  -0.40389
O55     -0.24826   0.74300   1.03858
O56     -0.09640   0.73225   0.89627
O57      0.59909   0.73796  -0.41018
O58      0.59773  -0.24132   0.90415
O59     -0.53647  -0.24477  -0.25490
O60      1.04263  -0.25804   0.74535
#
#_symmetry_space_group_name_H-M  P N -3
#_symmetry_Int_Tables_number  201
#
#   Coordination Sequence :
#
# PCOD3202101 TiSi6O15        R =  0.0184  201
#   2
#   4 24
#    6   6  18  18  18  54  54  54 156   0
#    4   8  12  18  24  36  54  72 106   0
#
#_framework_density   12.99
#
