data_PCOD3201398
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi2O7        PCOD3201398 R =  0.0187
Probable space group: P M C 21
;
_chemical_formula_sum  "Ti Si2 O7"
_cell_formula_units_Z    4
_cell_length_a          7.4601
_cell_length_b         17.3801
_cell_length_c          8.3471
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1082.25
_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      0.25448   0.44272   0.09522
Ti2      0.76136   0.55742   0.59475
Ti3      0.26164   0.55605   0.59266
Ti4      0.75383   0.44443   0.09829
Si5     -0.18850   0.61581   0.25768
Si6      0.21050  -0.61518   0.76113
Si7     -0.19534  -0.61233   0.76359
Si8      0.21142   0.61327   0.25432
Si9      0.20269   0.38421   0.43211
Si10     -0.19355  -0.38502   0.92959
Si11      0.21069  -0.38858   0.92458
Si12     -0.19540   0.38626   0.43415
O1      0.50379   0.47623   0.09901
O2      0.19270   0.52055   0.25402
O3      0.30374   0.36773   0.26457
O4      0.00366   0.41044   0.09430
O5      0.30930   0.36709  -0.07137
O6      0.19916   0.51848  -0.07047
O7      0.51213   0.52376   0.58933
O8      1.01225   0.58945   0.59790
O9      0.71335   0.63284   0.42618
O10      0.82254   0.47923   0.43584
O11      0.81501   0.48069   0.75924
O12      0.70627   0.63269   0.76209
O13      0.31164   0.62995   0.42209
O14      0.19783   0.47738   0.43517
O15      0.20712   0.47816   0.75533
O16      0.31645   0.63055   0.76099
O17      0.81771   0.52276   0.25564
O18      0.70248   0.36982   0.26747
O19      0.70153   0.36956  -0.07052
O20      0.80985   0.52159  -0.06489
O21      0.01266   0.64944   0.26308
O22     -0.28277   0.64443   0.09435
O23      0.00639  -0.64567   0.77132
O24      0.29763  -0.64427   0.59516
O25     -0.28965  -0.63977   0.59920
O26      0.30468   0.63908   0.08900
O27      0.00273   0.34985   0.42501
O28      0.01029  -0.35433   0.91710
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Starting Wyckoff positions:
#
#    1     4c     0.2375   0.4662   0.1001
#    2     4c    -0.2389   0.6219   0.2629
#    3     4c     0.2185   0.3329   0.4387
#
#   Coordination Sequence :
#
# PCOD3201398 TiSi2O7         R =  0.0187   26
#   2
#   4  8
#    6  14  22  30  38  46  54  62   0   0
#    4  10  20  30  38  46  54  62   0   0
#
#_framework_density   11.09
#
