data_PCOD3202448
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSiO5         PCOD3202448 R =  0.0155
Probable space group: P M C 21
;
_chemical_formula_sum  "Ti Si O5"
_cell_formula_units_Z    4
_cell_length_a          9.4423
_cell_length_b         12.6150
_cell_length_c          5.4844
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           653.27
_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      0.15668   0.36552  -0.00408
Si2      0.83387   0.62636   0.50236
Si3      0.15525   0.63447   0.49970
Si4      0.83557   0.35780   0.00398
Ti5      0.32110   0.58963  -0.00027
Ti6     -0.33032  -0.59752   0.50388
Ti7      0.32217  -0.59048   0.49751
Ti8     -0.33163   0.58211   0.00350
O1      0.15800   0.49384  -0.00133
O2     -0.00221   0.31981   0.00279
O3      0.23801   0.32505   0.23777
O4      0.23402   0.32420  -0.24881
O5      0.99305   0.67218   0.50279
O6      0.75433   0.66755   0.25948
O7      0.83327   0.49814   0.50435
O8      0.75499   0.66682   0.74636
O9      0.23560   0.67447   0.25725
O10      0.15953   0.50597   0.49694
O11      0.23601   0.67482   0.74256
O12      0.83154   0.48613   0.00400
O13      0.75586   0.31755   0.24726
O14      0.75496   0.31729  -0.23855
O15      0.49773   0.67071   0.00171
O16      0.40877   0.49965   0.24854
O17      0.40651   0.49869  -0.24975
O18     -0.50686  -0.67857   0.50217
O19     -0.41718  -0.50717   0.25496
O20     -0.41732  -0.50756   0.75360
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD3202448 TiSiO5          R =  0.0155   26
#   2
#   4  4
#    4  12  20  24  30  36  42  48   0   0
#    6  12  18  24  30  36  42  48   0   0
#
#_framework_density   12.25
#
