Re: [Jmol-developers] CIF

[Miguel <mi...@jm...>]

>>2. These CIF files have no blank lines between loop_ data blocks. This is
>>the first CIF file that I have seen like this (although I have seen very
>>few). The current parser was dependent upon the presence of those blank
>>lines (because I assumed they were part of the spec.)
>
> No. It relies on generic whitespace.

I received a file called CIJQOB.cif ... from the Cambridge
Crystallographic Data Center.

An example of the lines that tripped up my parser is:

...
_cell_angle_gamma 105.767(12)
_cell_formula_units_Z 2
loop_           <=============== loop #1
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ge 1.27
O 0.62
loop_            <=============== loop #2
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 1.49999(13) 0.49999(10) 0.99999(9)
Cl1 Cl 1.7738(4) 0.6006(3) 1.1033(3)
Cl2 Cl 1.3829(6) 0.3889(4) 1.0691(3)
Cl3 Cl 1.5238(5) 0.3575(3) 0.8751(3)
...

I expected blank line or comment before loop #2 ... it was my bug.


Miguel