data_PCOD3203627
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi2O7        PCOD3203627 R =  0.0133
Probable space group: P M N 21
;
_chemical_formula_sum  "Ti Si2 O7"
_cell_formula_units_Z    4
_cell_length_a          7.6397
_cell_length_b         21.8377
_cell_length_c          5.4762
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           913.62
_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      0.28828   0.30150   0.79650
Si2      0.21101   0.69523   0.30417
Si3      0.80603   0.69689   0.29626
Si4      0.70957   0.30309   0.79495
Si5      0.28986   0.30233   0.29856
Si6      0.21145  -0.30660   0.80161
Si7      0.80364  -0.30405   0.79493
Si8     -0.28876   0.30317   0.29564
Ti9     -0.25458   0.43559   0.04587
Ti10      0.74763  -0.44023   0.54550
Ti11      0.24750  -0.44210   0.54549
Ti12      0.24512   0.43388   0.04468
O1      0.49889   0.30485   0.79539
O2      0.22546   0.26933   0.54654
O3      0.22837   0.26930   1.04844
O4      0.21275   0.37072   0.79691
O5      0.00916   0.71657   0.30289
O6      0.30226   0.71749   0.55357
O7      0.21209   0.62124   0.29904
O8      0.29819   0.71796   0.05185
O9      0.71703   0.72161   0.54559
O10      0.78763   0.62305   0.29941
O11      0.72109   0.72158   0.04527
O12      0.77455   0.27101   0.54545
O13      0.77408   0.27114   1.04513
O14      0.77905   0.37314   0.79480
O15      0.21270   0.37140   0.29584
O16      0.50033   0.30569   0.29780
O17      0.21533  -0.38058   0.80097
O18      0.00851  -0.28607   0.79285
O19      0.78373  -0.37774   0.79577
O20     -0.21910   0.37309   0.29581
O21     -0.00394   0.45215   0.04447
O22     -0.50396   0.41684   0.04601
O23     -0.28983   0.49815   0.29387
O24     -0.29061   0.49748  -0.20475
O25      0.49715  -0.42300   0.54362
O26      0.99712  -0.45904   0.54573
O27      0.28238  -0.50346   0.29217
O28      0.28373  -0.50505   0.79185
#
#_symmetry_space_group_name_H-M  P M N 21
#_symmetry_Int_Tables_number   31
#
#   Starting Wyckoff positions:
#
#    1     4b     0.2972   0.2931   0.7673
#    2     4b     0.2721   0.3056   0.3111
#    3     4b    -0.2476   0.4555   0.0475
#
#   Coordination Sequence :
#
# PCOD3203627 TiSi2O7         R =  0.0133   31
#   2
#   8  4
#    4   9  20  36  50  62  74  86   0   0
#    6  18  32  44  56  68  80  92   0   0
#
#_framework_density   13.13
#
