data_PCOD3203675
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi9O21       PCOD3203675 R =  0.0186
Probable space group: P 6/M
;
_chemical_formula_sum  "Ti Si9 O21"
_cell_formula_units_Z    2
_cell_length_a          9.1597
_cell_length_b          9.1597
_cell_length_c         20.7141
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1505.07
_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      0.33771   0.66474   0.50313
Ti2      0.66784   0.33299   0.49850
Si3      0.49759  -0.00758   0.38924
Si4      0.01006   0.50023   0.38993
Si5      0.50275   0.50615   0.38819
Si6      0.49870   0.00192  -0.38752
Si7     -0.00011   0.49553  -0.38813
Si8      0.50355   0.49596  -0.38705
Si9      0.01493   0.66707  -0.26538
Si10     -0.66288  -0.65459  -0.26374
Si11      0.65884  -0.00932  -0.26524
Si12     -0.00890  -0.66747  -0.26392
Si13      0.67208   0.65519  -0.26528
Si14     -0.65306   0.01398  -0.26425
Si15     -0.00897  -0.66983   0.26698
Si16      0.67025   0.65444   0.26442
Si17     -0.65443   0.00829   0.26605
Si18      0.01723   0.66599   0.26635
Si19     -0.66553  -0.65583   0.26634
Si20      0.65611  -0.01706   0.26674
O1      0.15860   0.53315   0.43939
O2      0.47084   0.61742   0.43989
O3      0.38789   0.84713   0.44037
O4      0.15392   0.53065   0.56513
O5      0.46748   0.61637   0.56737
O6      0.38511   0.84402   0.56673
O7      0.61247   0.14986   0.43542
O8      0.54696   0.39152   0.43357
O9      0.85491   0.45929   0.43708
O10      0.60569   0.14916   0.56171
O11      0.53938   0.38912   0.56075
O12      0.84844   0.45632   0.56294
O13      0.62097  -0.03961   0.34348
O14      0.36832   0.01555   0.34357
O15      0.03862   0.65337   0.34339
O16     -0.01755   0.34546   0.34447
O17      0.65538   0.63308   0.34204
O18      0.34734   0.37994   0.34304
O19      0.63175  -0.01679  -0.34254
O20      0.37375   0.03135  -0.34171
O21      0.02754   0.65008  -0.34258
O22     -0.02927   0.34326  -0.34090
O23      0.66067   0.62069  -0.34209
O24      0.35067   0.36910  -0.34131
O25     -0.15452   0.66577  -0.24314
O26      0.00585   0.50174  -0.23329
O27      0.17692   0.84310  -0.24489
O28     -0.83888  -0.66704  -0.24428
O29     -0.66286  -0.82333  -0.24126
O30     -0.49603  -0.49752  -0.23345
O31      0.50100  -0.00187  -0.23391
O32      0.67194  -0.17347  -0.24737
O33      0.82714   0.15921  -0.24189
O34      0.15934  -0.67009   0.24419
O35      0.00260  -0.50291   0.23553
O36     -0.17398  -0.84520   0.24823
O37      0.84505   0.66229   0.24677
O38      0.67095   0.82373   0.24258
O39      0.50187   0.49744   0.23444
O40     -0.49660  -0.00050   0.23511
O41     -0.66502   0.17332   0.24740
O42     -0.82221  -0.16051   0.24330
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     2d     0.3333   0.6667   0.5000
#    2     6i     0.5000   0.0000   0.3744
#    3    12l     0.0644   0.7131  -0.2544
#
#   Coordination Sequence :
#
# PCOD3203675 TiSi9O21        R =  0.0186  175
#   3
#   2  6 12
#    6  15  24  30  48  45  66  72  84   0
#    4  13  22  34  38  56  54  78  80   0
#    4  10  20  35  45  56  66  74  85   0
#
#_framework_density   13.29
#
