data_PCOD3201158
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSiO5         PCOD3201158 R =  0.0113
Probable space group: P -3
;
_chemical_formula_sum  "Ti Si O5"
_cell_formula_units_Z    2
_cell_length_a          5.4562
_cell_length_b          5.4562
_cell_length_c         22.2581
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           573.85
_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      0.32936   0.65715   0.04404
Ti2      0.66580   0.33232   0.94856
Si3     -0.00327  -0.00263  -0.07544
Si4     -0.00874  -0.00923   0.06960
O1      0.15387   0.31469   0.09321
O2      0.15543   0.82956   0.09177
O3      0.49932   0.48785  -0.00600
O4      0.66880   0.82893   0.09393
O5     -0.00233   0.49001  -0.00828
O6      0.50161   0.99189  -0.00734
O7      0.32003   0.15828   0.90070
O8      0.83652   0.15952   0.90027
O9      0.83589   0.67512   0.90001
O10     -0.00944  -0.00462  -0.00295
#
#_symmetry_space_group_name_H-M  P -3
#_symmetry_Int_Tables_number  147
#
#   Starting Wyckoff positions:
#
#    1     2d     0.3333   0.6667   0.0509
#    2     2c     0.0000   0.0000  -0.0738
#
#   Coordination Sequence :
#
# PCOD3201158 TiSiO5          R =  0.0113  147
#   2
#   2  2
#    6  12  18  24  30  36  42   0   0   0
#    4  12  18  24  30  36  42   0   0   0
#
#_framework_density    6.97
#
