Bob Hanson a écrit :
http://www.stolaf.edu/people/hansonr/jmol/xtalx
Bob, this is really exciting !
I tried to play a bit with cif files comming from
http://www.crystallography.net/, and with some of the files I got some
hydrogens outside of the cristals.
I'll send you the complete file as an attachment, but here is the
coordinates records :
_atom_site_calc_flag
K1 K1+ 4 e 0. 0.0989 0.25 1. 0 d
Al1 Al3+ 8 f 0.2506 0.085 0.0003 1. 0 d
Al2 Al3+ 8 f 0.4661 0.9282 0.1354 0.25 0 d
Al3 Al3+ 8 f 0.4521 0.2575 0.1351 0.25 0 d
Si1 Si4+ 8 f 0.4661 0.9282 0.1354 0.75 0 d
Si2 Si4+ 8 f 0.4521 0.2575 0.1351 0.75 0 d
O1 O2- 8 f 0.463 0.9444 0.053 1. 0 d
O2 O2- 8 f 0.3826 0.2531 0.0533 1. 0 d
O3 O2- 8 f 0.4581 0.561 0.0505 1. 1 d
O4 O2- 8 f 0.4163 0.0936 0.1681 1. 0 d
O5 O2- 8 f 0.2505 0.8089 0.1566 1. 0 d
O6 O2- 8 f 0.2543 0.3712 0.1684 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
As I understand it (I am just a beginner in the area), the last line is
involved in the positioning of these hydrogens atoms, but their
coordinates are arbitrally set outside of the lattice. The suffix dum
might be used as a flag to prevent their display. If I am right, I think
this flag should be taken into account by Jmol in order to prevent the
display of these non positioned atoms.
Paul
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