scripts/cif_filter: tests/cases/cif_filter_113.inp(4) data_1: WARNING, tag _chemical_formula_sum appears more than once with the same value.
scripts/cif_filter: tests/cases/cif_filter_113.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
data_1
_chemical_formula_moiety         'Ca 2+, H2 2-'
_chemical_formula_sum            'Ca H2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
