data_PCOD3201615
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Ti2Si3O12      PCOD3201615 R =  0.0174
Probable space group: P B C M
;
_chemical_formula_sum  "Ti2 Si3 O12"
_cell_formula_units_Z    4
_cell_length_a         26.6305
_cell_length_b          5.2252
_cell_length_c         15.8460
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2204.96
_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      0.45452   0.52020   0.86098
Ti2      0.54808   0.47465   0.36017
Ti3      0.54759   0.01972   0.63705
Ti4      0.45469   0.97491   0.13892
Ti5      0.54811   0.47462   0.13841
Ti6      0.45409   0.52028   0.63800
Ti7      0.45459   0.97621   0.36078
Ti8      0.54785   0.02083   0.85975
Si9      0.38363   0.24962   0.00070
Si10     -0.38107  -0.25210   0.49841
Si11     -0.38146  -0.25319  -0.00183
Si12      0.38311   0.24660   0.50028
Si13      0.37579   0.47374   0.33385
Si14     -0.37335  -0.47890   0.83107
Si15     -0.37283   0.97077   0.16483
Si16      0.37546   0.02176  -0.33282
Si17     -0.37327  -0.47997  -0.33565
Si18      0.37576   0.47414   0.16732
Si19      0.37547   0.02267   0.83426
Si20     -0.37347   0.97411   0.33222
O1      0.48382   0.57219   0.74939
O2      0.51288   0.32561   0.89863
O3      0.42306   0.21021   0.81796
O4      0.48994   0.82521   0.89922
O5      0.39671   0.73345   0.83190
O6      0.42226   0.46958   0.96992
O7      0.51812   0.42346   0.24926
O8      0.48980   0.66941   0.39901
O9      0.57905   0.78569   0.31720
O10      0.51289   0.16941   0.39962
O11      0.58083   0.52409   0.46883
O12      0.60575   0.26369   0.32991
O13      0.51260   0.32673   0.59907
O14      0.51786   0.06813   0.74847
O15      0.58010  -0.03061   0.52807
O16      0.48945  -0.17509   0.59863
O17      0.57911  -0.29177   0.67926
O18      0.60558   0.23104   0.66638
O19      0.48984   0.66954   0.09988
O20      0.48481   0.92590   0.24989
O21      0.39743   0.76183   0.17006
O22      0.51244   1.17170   0.09917
O23      0.42138   1.02446   0.03074
O24      0.42285   1.28354   0.18229
O25      0.57951   0.78374   0.18162
O26      0.58010   0.52738   0.02950
O27      0.60571   0.25970   0.16687
O28      0.42140   0.47030   0.52943
O29      0.42307   0.21037   0.68195
O30      0.39639   0.73255   0.66842
O31      0.39703   0.76287   0.33073
O32      0.42180   1.02594   0.46953
O33      0.42330   1.28703   0.31786
O34      0.57906  -0.29041   0.81652
O35      0.60519   0.23321   0.82886
O36      0.58064  -0.02912   0.96807
O37      0.35328   0.37255   0.07907
O38      0.35302   0.12755  -0.07761
O39     -0.35068  -0.12945   0.42015
O40     -0.35040  -0.37410   0.57663
O41     -0.35057  -0.13316   0.07656
O42     -0.35110  -0.37526  -0.08038
O43      0.35289   0.37004   0.42170
O44      0.35295   0.12362   0.57871
O45      0.34128   0.43770   0.25055
O46     -0.33887  -0.44305   0.74779
O47     -0.33891   0.93728   0.24902
O48      0.34116   0.05691  -0.24936
#
#_symmetry_space_group_name_H-M  P B C M
#_symmetry_Int_Tables_number   57
#
#   Starting Wyckoff positions:
#
#    1     8e     0.4469   0.5007   0.8666
#    2     4c     0.3825   0.2500   0.0000
#    3     8e     0.3681   0.5555   0.3251
#
#   Coordination Sequence :
#
# PCOD3201615 Ti2Si3O12       R =  0.0174   57
#   3
#   8  4  8
#    6  15  25  34  40  48  59   0   0   0
#    4  12  26  34  42  52  54   0   0   0
#    4  11  25  36  42  50  59   0   0   0
#
#_framework_density    9.07
#
