data_PCOD3201055
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi2O7        PCOD3201055 R =  0.0178
Probable space group: P 42 C M
;
_chemical_formula_sum  "Ti Si2 O7"
_cell_formula_units_Z   10
_cell_length_a         17.0854
_cell_length_b         17.0854
_cell_length_c          7.5343
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2199.36
_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      0.49884   0.50028   0.41247
Ti2      0.49933   0.49975   0.91241
Ti3      0.27126   0.50245   0.41338
Ti4     -0.27447  -0.50060   0.41785
Ti5     -0.50408   0.27247   0.91733
Ti6      0.50033  -0.27213   0.91848
Ti7      0.27247  -0.50140   0.91329
Ti8     -0.27383   0.50039   0.91857
Ti9     -0.50207  -0.27229   0.41814
Ti10      0.49780   0.27257   0.41819
Si11      0.34572   0.23375   0.15523
Si12     -0.35055  -0.23028   0.15764
Si13     -0.23652   0.34836   0.65575
Si14      0.23043  -0.34922   0.65618
Si15      0.34733  -0.23352   0.65873
Si16     -0.35275   0.23002   0.65514
Si17     -0.23318  -0.34853   0.15629
Si18      0.23040   0.35055   0.15384
Si19      0.56080  -0.09999   1.04588
Si20     -0.58072   0.09683   1.00599
Si21      0.09998   0.56229   1.53897
Si22     -0.10025  -0.57586   1.51253
Si23      0.56959   0.09555   1.50514
Si24     -0.56574  -0.10223   1.55194
Si25      0.10041  -0.56133   1.05221
Si26     -0.09809   0.57553   0.99876
Si27      0.00601   0.50447   0.80433
Si28      0.49697  -0.00699   1.30517
Si29      0.00319   0.49761   1.30527
Si30      0.49249  -0.00636   0.80760
O1      0.51503   0.50747   0.66209
O2      0.38478   0.49797   0.43606
O3      0.49449   0.38621   0.42309
O4      0.48281   0.49287   0.16212
O5      0.61267   0.50170   0.38449
O6      0.50193   0.61431   0.39892
O7      0.50253   0.38555   0.89841
O8      0.61281   0.49539   0.93961
O9      0.49634   0.61394   0.92385
O10      0.38553   0.50154   0.88223
O11      0.25763   0.39466   0.33327
O12      0.26309   0.46869   0.66246
O13      0.27729   0.61142   0.49126
O14      0.15777   0.51673   0.40467
O15      0.27965   0.53176   0.16215
O16     -0.25744  -0.39340   0.33697
O17     -0.28238  -0.46911   0.66792
O18     -0.28305  -0.60978   0.49405
O19     -0.16097  -0.51148   0.43758
O20     -0.26519  -0.53258   0.16740
O21     -0.39715   0.25433   0.83616
O22     -0.51800   0.15903   0.92780
O23     -0.53582   0.26882   0.66615
O24     -0.47126   0.27502   1.16617
O25     -0.61315   0.28229   0.99525
O26      0.39277  -0.25936   0.83762
O27      0.51344  -0.15853   0.91586
O28      0.53127  -0.27562   0.66743
O29      0.46655  -0.26816   1.16724
O30      0.60938  -0.27791   0.99549
O31      0.25824  -0.39311   0.83535
O32      0.15874  -0.50993   0.93126
O33      0.27843  -0.61049   0.99004
O34     -0.25954   0.39293   0.83700
O35     -0.16085   0.51735   0.90745
O36     -0.28166   0.60952   0.99755
O37     -0.39438  -0.25625   0.33831
O38     -0.61107  -0.28010   0.49651
O39     -0.51479  -0.15882   0.42623
O40      0.39048   0.25765   0.33614
O41      0.60684   0.27965   0.49581
O42      0.51166   0.15914   0.41536
O43      0.25541   0.25996   0.17034
O44      0.34746   0.14353   0.09355
O45     -0.26047  -0.25832   0.16859
O46     -0.35807  -0.13892   0.10680
O47     -0.26300   0.25799   0.66968
O48     -0.14600   0.35056   0.59548
O49      0.25671  -0.25881   0.66931
O50      0.13895  -0.35724   0.60673
O51      0.35314  -0.14191   0.60985
O52     -0.35772   0.13972   0.59423
O53     -0.14312  -0.35320   0.09250
O54      0.13861   0.35614   0.10550
O55      0.50683  -0.09283   1.22092
O56      0.55916  -0.01365   0.95975
O57     -0.53538   0.05852   1.17277
O58     -0.59231   0.02448   0.87280
O59      0.01303   0.56435   1.45533
O60      0.09173   0.50924   1.71534
O61     -0.03023  -0.58556   1.37221
O62     -0.05892  -0.53271   1.67601
O63      0.58185   0.02360   1.36921
O64      0.51966   0.05674   1.66317
O65     -0.56531  -0.01608   1.46536
O66     -0.51582  -0.09425   1.73295
O67      0.01504  -0.55832   0.96315
O68      0.09157  -0.51305   1.23518
O69     -0.02661   0.58890   0.86329
O70     -0.05692   0.52675   1.15613
#
#_symmetry_space_group_name_H-M  P 42 C M
#_symmetry_Int_Tables_number  101
#
#   Starting Wyckoff positions:
#
#    1     2b     0.5000   0.5000   0.4053
#    2     8e     0.2710   0.5006   0.4341
#    3     8e     0.3363   0.2058   0.1944
#    4     8e     0.5882  -0.0636   0.9664
#    5     4c     0.0000   0.5000   0.7124
#
#   Coordination Sequence :
#
# PCOD3201055 TiSi2O7         R =  0.0178  101
#   5
#   2  8  8  8  4
#    6  22  34  46  66  82 126 198   0   0
#    6  15  29  43  56  83 115 152   0   0
#    4  12  25  40  57  76 121 147   0   0
#    4  10  20  38  56  88 104 142   0   0
#    4  10  18  34  66  78 108 136   0   0
#
#_framework_density   13.64
#
