data_PCOD3504642
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2P3O10       PCOD3504642 R =  0.0116
Probable space group: P 63
;
_chemical_formula_sum  "Si2 P3 O10"
_cell_formula_units_Z    6
_cell_length_a         13.8549
_cell_length_b         13.8549
_cell_length_c          9.5005
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1579.37
_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
P1      0.62163   0.05208   0.75218
P2      0.94437   0.57811   0.74145
P3      0.42959   0.37130   0.76212
P4      0.37531   0.95669   0.25521
P5      0.05705   0.42918   0.24753
P6      0.57268   0.63752   0.25962
P7      0.67033   0.11547   0.47180
P8     -0.12536   0.55340   0.46677
P9     -0.55581  -0.67027   0.47277
P10     -0.67358  -0.11002   0.97407
P11      0.12691  -0.54354   0.96742
P12      0.55981   0.67460   0.96644
Si13     -0.11027   0.33580   0.46123
Si14     -0.33721  -0.44253   0.45569
Si15      0.44700   0.12017   0.46302
Si16      0.10873  -0.32721   0.95775
Si17      0.33863   0.44745   0.96468
Si18     -0.44945  -0.11475   0.96681
P19      0.32626   0.79101   0.49099
P20     -0.77789  -0.44368   0.47194
P21      0.45732  -0.31530   0.48579
P22     -0.32776  -0.78042   0.98118
P23      0.78786   0.45500   0.97703
P24     -0.44809   0.33584   0.99940
Si25     -0.41191  -0.37422   0.69509
Si26      0.36955  -0.02807   0.69497
Si27      0.04420   0.42255   0.68550
Si28      0.41204   0.38228   1.20947
Si29     -0.37273   0.03975   1.19172
Si30     -0.03030  -0.40533   1.19187
O1      0.68930   0.07425   0.61485
O2      0.49903   0.00691   0.71002
O3      0.62578  -0.04172   0.83598
O4      0.66181   0.15840   0.84111
O5      0.84236   0.51763   0.83936
O6      0.91397   0.61910   0.60656
O7      0.98927   0.50010   0.70175
O8      1.03986   0.67617   0.82284
O9      0.32710   0.36677   0.83488
O10      0.48586   0.32789   0.86418
O11      0.39259   0.30666   0.62166
O12      0.50891   0.49559   0.72926
O13      0.33511   0.85572   0.35443
O14      0.36993   1.05300   0.33010
O15      0.30426   0.92519   0.11949
O16      0.49850   1.00413   0.21377
O17     -0.04605   0.33337   0.32082
O18      0.16043   0.48214   0.34414
O19      0.08145   0.39021   0.10624
O20      0.02813   0.52098   0.21688
O21      0.52775   0.69784   0.35300
O22      0.61290   0.69411   0.11448
O23      0.48440   0.51295   0.24666
O24      0.67548   0.63945   0.32792
O25      0.55276   0.10186   0.47131
O26      0.76082   0.23962   0.45683
O27      0.68274   0.05281   0.34461
O28     -0.10397   0.45451   0.47401
O29     -0.24979   0.51395   0.44349
O30     -0.05729   0.62923   0.34225
O31     -0.46165  -0.54744   0.46316
O32     -0.50846  -0.74882   0.44740
O33     -0.63868  -0.68784   0.35254
O34     -0.55840  -0.10208   0.97655
O35     -0.76304  -0.23177   0.94294
O36     -0.67757  -0.03745   0.85254
O37      0.10638  -0.44381   0.97153
O38      0.25054  -0.50980   0.95200
O39      0.06179  -0.61593   0.83880
O40      0.46268   0.55296   0.96306
O41      0.51582   0.75677   0.94779
O42      0.63796   0.68998   0.84182
O43     -0.04480   0.31903   0.59159
O44     -0.31443  -0.36809   0.59578
O45      0.36953   0.06881   0.60122
O46      0.05605  -0.30221   1.09562
O47      0.31602   0.37316   1.10491
O48     -0.37421  -0.06126   1.10595
O49      0.43243   0.78121   0.50716
O50      0.30909   0.85292   0.61545
O51      0.22720   0.67046   0.47376
O52     -0.65736  -0.42347   0.47229
O53     -0.83782  -0.50949   0.60615
O54      0.51942  -0.32499   0.61569
O55     -0.43054  -0.76627   1.00705
O56     -0.31303  -0.84632   1.10255
O57     -0.22388  -0.66207   0.97486
O58      0.66948   0.44030   0.98993
O59      0.85558   0.52099   1.10683
O60     -0.51124   0.34239   1.12978
#
#_symmetry_space_group_name_H-M  P 63
#_symmetry_Int_Tables_number  173
#
#   Coordination Sequence :
#
# PCOD3504642 Si2P3O10        R =  0.0116  173
#   4
#  12  6  6  6
#    4   9  19  33  43  68  97 120 163 216
#    4  10  19  30  50  65  93 133 165 200
#    4   9  19  32  47  69  97 128 176 193
#    4   9  20  30  47  66  90 127 173 191
#
#_framework_density   18.99
#
