Propane-ethanol-methane-hydrate
Kirchner M T, Boese R, Billups W E, Norman L R
Journal of the American Chemical Society 126 (2004) 9407-9412
Gas hydrate single-crystal structure analyses
Sample: (C3H8)8(CH4)14.9(H2O)136, T = 163 K
Locality: synthetic
_database_code_amcsd 0019154
17.1925 17.1925 17.1925 90 90 90 Fd-3m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1     .375   .375   .375      .0359  .0359  .0359  .0359      0      0      0
H1    .3486  .3486  .3486  .50  .054
O2   .28272 .28272 .28272      .0370  .0370  .0370  .0370  .0011  .0011  .0011
H2    .3171  .3171  .3171  .50  .056
H3    .2919  .2919  .2409  .50  .056
O3   .31760 .31760 .12957      .0366  .0361  .0361  .0376  .0029 -.0006 -.0006
H4    .3064  .3064   .179  .50  .055
H5    .3339  .2815  .1081  .50  .055
H6    .3514  .3514  .1293  .50  .055
C1    .1681  .1681  .1681  .62   .31    .31    .31    .31   -.07   -.07   -.07
C2    .0797  .0797  .0797  .44   .27    .27    .27    .27   -.09   -.09   -.09
C3     .125   .125   .125  .86   .18    .18    .18    .18      0      0      0
C4      .25    .25     .5 .925 .0544  .0544  .0544  .0544 -.0042  .0042  .0042
H11   .2168  .2168  .5332  .44  .050
H12   .1973  .2326   .480 .260  .050