data_PCOD3201478
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSiO5         PCOD3201478 R =  0.0200
Probable space group: C 2/M
;
_chemical_formula_sum  "Ti Si O5"
_cell_formula_units_Z    8
_cell_length_a          7.8333
_cell_length_b         26.5092
_cell_length_c          7.3219
_cell_angle_alpha     90.000
_cell_angle_beta     110.651
_cell_angle_gamma     90.000
_cell_volume          1422.73
_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      0.25157   0.24751   0.50487
Ti2      0.75178   0.24665   0.50587
Ti3      0.74982   0.74814   0.50427
Ti4      0.24993   0.74832   0.50360
Ti5     -0.00224   0.28890   0.00533
Ti6     -0.00068  -0.29383   0.00415
Ti7      0.49940   0.78999   0.00374
Ti8      0.49905   0.20575   0.00532
Si9      0.67940   0.31293   0.09714
Si10     -0.68158   0.31275  -0.08650
Si11     -0.68165  -0.31750  -0.08706
Si12      0.67740  -0.31744   0.09369
Si13      1.17807   0.81327   0.09191
Si14     -0.17939   0.81381  -0.08526
Si15     -0.18040   0.18171  -0.08408
Si16      1.17866   0.18189   0.09536
O1      0.50179   0.25715   0.50574
O2      0.15017   0.29176   0.28066
O3      0.00162   0.23700   0.50520
O4      0.22188   0.19134   0.32419
O5      0.35018   0.20311   0.72915
O6      0.28079   0.30370   0.68559
O7      0.64962   0.20260   0.28133
O8      0.72069   0.30303   0.32522
O9      0.84872   0.29141   0.72894
O10      0.78234   0.19074   0.68782
O11      0.50023   0.73805   0.50517
O12      0.64886   0.79252   0.28059
O13      0.99944   0.75805   0.50252
O14      0.71839   0.69217   0.32255
O15      0.78046   0.80401   0.68637
O16      0.84830   0.70339   0.72758
O17      0.21990   0.80412   0.32128
O18      0.15055   0.70369   0.27993
O19      0.34943   0.79267   0.72736
O20      0.27967   0.69211   0.68473
O21     -0.15704   0.23439   0.03610
O22      0.15021   0.34044  -0.05061
O23     -0.15377   0.34086   0.05992
O24      0.15313   0.23434  -0.02599
O25      0.15085  -0.34572  -0.05127
O26     -0.15435  -0.34531   0.05830
O27     -0.15480  -0.23888   0.03496
O28      0.15375  -0.23919  -0.02849
O29      0.65243   0.84169  -0.04990
O30      0.34602   0.84153   0.05778
O31      0.65276   0.73514  -0.02740
O32      0.34480   0.73505   0.03398
O33      0.65418   0.26047  -0.02441
O34      0.34304   0.26025   0.03435
O35      0.65122   0.15388  -0.04914
O36      0.34600   0.15394   0.05851
O37      0.49861   0.34671   0.00654
O38     -0.50201  -0.35196   0.00483
O39      0.99978   0.84826   0.00466
O40     -0.00083   0.14749   0.00814
#
#_symmetry_space_group_name_H-M  C 2/M
#_symmetry_Int_Tables_number   12
#
#   Starting Wyckoff positions:
#
#    1     4f     0.2500   0.2500   0.5000
#    2     4g     0.0000   0.2967   0.0000
#    3     8j     0.6475   0.3355   0.1706
#
#   Coordination Sequence :
#
# PCOD3201478 TiSiO5          R =  0.0200   12
#   3
#   4  4  8
#    6  16  22  32  38  48  54   0   0   0
#    6  12  22  28  38  46  56   0   0   0
#    4  11  19  27  35  44  53   0   0   0
#
#_framework_density   11.25
#
