data_PCOD3202444
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSiO5         PCOD3202444 R =  0.0129
Probable space group: P M C 21
;
_chemical_formula_sum  "Ti Si O5"
_cell_formula_units_Z    4
_cell_length_a          7.2833
_cell_length_b         14.6192
_cell_length_c          5.4959
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           585.18
_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      0.49449   0.24398   0.10577
Si2      0.49490   0.75952   0.59356
Si3      0.49916   0.24630  -0.39578
Si4      0.50178  -0.23977   0.09134
Ti5      0.24678   0.09065  -0.15703
Ti6     -0.25031  -0.08572   0.35004
Ti7      0.24817  -0.08546   0.34176
Ti8     -0.25221   0.09073  -0.14923
O1      0.49689   0.30265  -0.14360
O2      0.31698   0.17782   0.09701
O3      0.67465   0.17912   0.09902
O4      0.49650   0.30328   0.35323
O5      0.49804   0.70272   0.34179
O6      0.31843   0.82665   0.59323
O7      0.67453   0.82501   0.59481
O8      0.49882   0.70157   0.84307
O9      0.31959   0.18068  -0.40071
O10      0.67623   0.17937  -0.39795
O11      0.32218  -0.17433   0.09460
O12      0.67941  -0.17323   0.09763
O13      0.17849   0.00141   0.08991
O14     -0.00269   0.13921  -0.15413
O15      0.49732   0.04284  -0.15317
O16      0.18008   0.00367  -0.41023
O17     -0.00095  -0.13428   0.34522
O18     -0.18249   0.00345   0.10200
O19     -0.50113  -0.03753   0.34517
O20     -0.18418   0.00223   0.60122
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD3202444 TiSiO5          R =  0.0129   26
#   2
#   4  4
#    4  10  22  35  38  50  54  66   0   0
#    6  16  24  32  40  48  56  64   0   0
#
#_framework_density   13.67
#
