data_PCOD3202673
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi2O7        PCOD3202673 R =  0.0131
Probable space group: I M M A
;
_chemical_formula_sum  "Ti Si2 O7"
_cell_formula_units_Z    4
_cell_length_a         10.5998
_cell_length_b          7.2794
_cell_length_c         12.9125
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           996.33
_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     -0.00397   0.00010   0.49950
Ti2     -0.00405   0.50014   0.50144
Ti3      0.49786   0.49809   0.00095
Ti4      0.49310  -0.00218  -0.00069
Si5      0.12234   0.25175   0.32488
Si6     -0.14054   0.25272   0.32804
Si7     -0.12970  -0.24641  -0.32332
Si8      0.13337  -0.25038  -0.32840
Si9      0.63678  -0.25187   0.83287
Si10      0.37378  -0.25561   0.82065
Si11      0.35550   0.24839   0.16755
Si12      0.61875   0.24627   0.17877
O1     -0.00260   0.24934   0.55561
O2      0.12347   0.07121   0.39768
O3     -0.13554   0.07328   0.40173
O4     -0.00526  -0.25043   0.44527
O5     -0.13155  -0.06877   0.60179
O6      0.12848  -0.07227   0.59687
O7      0.12343   0.42933   0.39963
O8     -0.13623   0.42982   0.40358
O9     -0.13086   0.57315   0.60346
O10      0.12868   0.56933   0.59865
O11      0.49812   0.24848  -0.05447
O12      0.36136   0.42816   0.09456
O13      0.62144   0.42650   0.10547
O14      0.49225   0.74846   0.05516
O15      0.63289   0.56892  -0.09363
O16      0.37324   0.56754  -0.10393
O17      0.35793   0.06885   0.09386
O18      0.61787   0.06895   0.10375
O19      0.62979  -0.07173  -0.09428
O20      0.37079  -0.07576  -0.10581
O21     -0.01042   0.25189   0.26274
O22      0.23600   0.25136   0.24327
O23     -0.26426   0.24861   0.25687
O24      0.00390  -0.24702  -0.26242
O25     -0.24242  -0.24824  -0.24113
O26      0.25716  -0.25378  -0.25762
O27      0.50936  -0.25385   0.76344
O28      0.48332   0.24719   0.23633
#
#_symmetry_space_group_name_H-M  I M M A
#_symmetry_Int_Tables_number   74
#
#   Coordination Sequence :
#
# PCOD3202673 TiSi2O7         R =  0.0131   74
#   2
#   4  8
#    6  10  22  46  60  86 132 150   0   0
#    4  10  20  40  64  84 120 162   0   0
#
#_framework_density   12.04
#