data_PCOD3202077
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti3Si2O13      PCOD3202077 R =  0.0095
Probable space group: P -3
;
_chemical_formula_sum  "Ti3 Si2 O13"
_cell_formula_units_Z    2
_cell_length_a          7.3237
_cell_length_b          7.3237
_cell_length_c         16.1726
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           751.22
_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      0.49254  -0.00873   0.50029
Ti2     -0.00627   0.49035   0.49761
Ti3      0.49396   0.49184   0.50044
Si4      0.33161  -0.34001   0.34729
Si5     -0.33628   0.32602  -0.35037
Si6      0.33003  -0.33909   0.14897
Si7     -0.33596   0.32845  -0.15272
Ti8      0.49661  -0.00465  -0.00266
Ti9     -0.00335   0.49625  -0.00250
Ti10      0.49494   0.49362  -0.00327
O1      0.40924   0.19981   0.47439
O2      0.44554  -0.10445   0.38528
O3      0.78438   0.19856   0.47267
O4      0.20075  -0.21839   0.52533
O5      0.57793  -0.21606   0.52599
O6      0.54155   0.08744   0.61501
O7      0.20129   0.40683   0.52519
O8     -0.21476   0.57506   0.47289
O9      0.09318   0.54027   0.38335
O10     -0.10020   0.44335   0.61272
O11      0.44777   0.54057   0.38536
O12      0.54394   0.44541   0.61505
O13      0.33357  -0.33816   0.24814
O14     -0.33406   0.32853  -0.25156
O15      0.44820  -0.10235   0.11195
O16      0.09300  -0.45560   0.11226
O17      0.44690  -0.45823   0.11152
O18     -0.09803   0.44840  -0.11741
O19     -0.45504   0.09033  -0.11745
O20     -0.45639   0.44639  -0.11784
O21      0.41095   0.20214   0.02312
O22      0.78798   0.20403   0.02360
O23      0.20426  -0.21209  -0.02853
O24      0.57953  -0.21374  -0.02877
O25      0.20333   0.41095  -0.02894
O26     -0.21281   0.57850   0.02304
#
#_symmetry_space_group_name_H-M  P -3
#_symmetry_Int_Tables_number  147
#
#   Coordination Sequence :
#
# PCOD3202077 Ti3Si2O13       R =  0.0095  147
#   2
#   6  4
#    6  14  32  62  88 130 184 226   0   0
#    4  12  30  54  94 122 178 234   0   0
#
#_framework_density   13.31
#
