data_PCOD3203103
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi18O39      PCOD3203103 R =  0.0174
Probable space group: P -6 2 M
;
_chemical_formula_sum  "Ti Si18 O39"
_cell_formula_units_Z    1
_cell_length_a         11.8176
_cell_length_b         11.8176
_cell_length_c         11.6542
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1409.51
_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      0.00544   0.00038   0.49761
Si2      0.26718   0.00090   0.62642
Si3      0.00175   0.26139   0.62403
Si4     -0.25633  -0.26316   0.62554
Si5      0.26833  -0.00117  -0.62784
Si6      0.00261   0.26091  -0.62966
Si7     -0.25721  -0.26264  -0.62839
Si8     -0.22830   0.27929   0.63316
Si9     -0.27801  -0.51286   0.63652
Si10      0.51729   0.23037   0.63729
Si11     -0.22453   0.28354  -0.64200
Si12     -0.27944  -0.51227  -0.63900
Si13      0.51833   0.23008  -0.63847
Si14      0.28870  -0.23089  -0.63798
Si15     -0.50998  -0.28765  -0.63891
Si16      0.23315   0.51119  -0.63684
Si17      0.28828  -0.22936   0.63714
Si18     -0.51023  -0.28850   0.63665
Si19      0.23169   0.51206   0.63850
O1      0.13234   0.00131   0.60947
O2      0.00487   0.12784   0.60808
O3     -0.12211  -0.12679   0.60869
O4      0.13370   0.00012   0.38787
O5      0.00455   0.12657   0.38588
O6     -0.12189  -0.12789   0.38738
O7      0.37542   0.13208   0.69006
O8      0.24844  -0.12834   0.69037
O9      0.32344   0.00052   0.49974
O10     -0.12985   0.23679   0.68771
O11      0.12953   0.37113   0.69065
O12      0.00158   0.31614   0.49709
O13     -0.23336  -0.37106   0.68998
O14     -0.36812  -0.24559   0.68870
O15     -0.31133  -0.31892   0.49856
O16      0.37711   0.12966  -0.69166
O17      0.24810  -0.13081  -0.69229
O18     -0.12556   0.24182  -0.69602
O19      0.13387   0.37070  -0.69194
O20     -0.23666  -0.37156  -0.69386
O21     -0.36813  -0.24387  -0.69180
O22     -0.37762   0.18718   0.67373
O23     -0.18568   0.42753   0.67047
O24     -0.21876   0.27515   0.49565
O25     -0.27533  -0.49885   0.49878
O26     -0.42507  -0.61903   0.67459
O27      0.50662   0.22170   0.49928
O28     -0.37514   0.19051  -0.67897
O29     -0.18533   0.43139  -0.67623
O30     -0.42651  -0.61989  -0.67622
O31      0.43586  -0.19139  -0.67408
O32      0.19438  -0.38104  -0.67552
O33      0.28245  -0.22198  -0.50061
O34     -0.49892  -0.28725  -0.50105
O35     -0.61756  -0.43444  -0.67664
O36      0.22442   0.49926  -0.49924
O37      0.43534  -0.19233   0.67240
O38      0.19323  -0.37935   0.67526
O39     -0.61866  -0.43432   0.67630
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     6i     0.2537   0.0000   0.6200
#    3    12l    -0.2657   0.2421   0.6392
#
#   Coordination Sequence :
#
# PCOD3203103 TiSi18O39       R =  0.0174  189
#   3
#   1  6 12
#    6  12  24  18  18  42  36  54  42   0
#    4  10  16  25  26  33  48  40  51   0
#    4   7  13  24  31  40  32  46  54   0
#
#_framework_density   13.48
#
