data_PCOD3202782
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti2Si3O12      PCOD3202782 R =  0.0172
Probable space group: P M -3
;
_chemical_formula_sum  "Ti2 Si3 O12"
_cell_formula_units_Z    4
_cell_length_a         11.8278
_cell_length_b         11.8278
_cell_length_c         11.8278
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1654.65
_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
Si1      0.49975   0.86528   0.63604
Si2      0.50086   0.12945   0.63795
Si3      0.49801   0.86392   0.36444
Si4      0.49914   0.12804   0.36641
Si5      0.63777   0.49788   0.86957
Si6      0.63546   0.49588   0.13244
Si7      0.36612   0.49596   0.87048
Si8      0.36382   0.49428   0.13365
Si9      0.86782   0.63313   0.49834
Si10      0.13164   0.63287   0.50222
Si11      0.86767   0.36131   0.50086
Si12      0.13181   0.36137   0.50270
Ti13      0.34631   0.34225   0.34926
Ti14     -0.34841  -0.35074   0.34716
Ti15     -0.34723   0.34434  -0.34585
Ti16      0.34730  -0.35096  -0.34516
Ti17     -0.34631  -0.34989  -0.34674
Ti18      0.34727   0.34324  -0.34516
Ti19      0.34594  -0.35245   0.34839
Ti20     -0.34813   0.34320   0.34822
O1      0.49884   0.85040   0.50040
O2      0.50050   0.99708   0.66930
O3      0.39045   0.80360   0.69196
O4      0.61054   0.80465   0.69071
O5      0.50006   0.14386   0.50210
O6      0.38986   0.18882   0.69281
O7      0.61070   0.19007   0.69339
O8      0.49817   0.99615   0.33310
O9      0.38802   0.80225   0.31031
O10      0.60834   0.80348   0.30920
O11      0.38838   0.18763   0.31135
O12      0.60894   0.18869   0.31085
O13      0.50193   0.49681   0.85615
O14      0.67084   0.49639   1.00137
O15      0.69209   0.38746   0.80818
O16      0.69219   0.60777   0.80775
O17      0.49976   0.49491   0.14682
O18      0.69011   0.38568   0.19379
O19      0.68947   0.60670   0.19279
O20      0.33124   0.49514   1.00175
O21      0.31067   0.38605   0.80965
O22      0.31092   0.60624   0.80974
O23      0.30820   0.38459   0.19483
O24      0.30820   0.60445   0.19402
O25      0.85334   0.49721   0.49942
O26      0.99976   0.66566   0.50027
O27      0.80647   0.68780   0.38842
O28      0.80747   0.68842   0.60863
O29      0.14651   0.49713   0.50210
O30      0.19175   0.68657   0.39094
O31      0.19289   0.68724   0.61243
O32      0.99976   0.32908   0.50224
O33      0.80670   0.30580   0.39071
O34      0.80706   0.30618   0.61092
O35      0.19199   0.30483   0.39292
O36      0.19242   0.30600   0.61290
O37      0.49882   0.39392   0.31428
O38      0.31157   0.49494   0.40054
O39      0.39809   0.30838   0.50196
O40     -0.50107  -0.40271   0.31356
O41     -0.31308  -0.50357   0.39848
O42     -0.39827  -0.31624   0.50051
O43     -0.49996   0.39525  -0.31105
O44     -0.31201   0.49706  -0.39730
O45     -0.39867   0.30933  -0.49858
O46      0.50079  -0.40146  -0.31197
O47      0.31269  -0.50385  -0.39578
O48      0.39714  -0.31731  -0.49882
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Starting Wyckoff positions:
#
#    1    12k     0.5000   0.8809   0.6116
#    2     8i     0.3455   0.3455   0.3455
#
#   Coordination Sequence :
#
# PCOD3202782 Ti2Si3O12       R =  0.0172  200
#   2
#  12  8
#    4  11  19  25  47  78  94 114 159 202
#    6  12  16  33  57  69  90 129 166 182
#
#_framework_density   12.09
#
