I think the moral of the story is: just put your whacky ideas out there and see what happens. You never know when you'll hit a chord.
Pip's choice was made for them in the form of PEP 518 [2]. The authors of PEP 518 explain their rationale [2][3], which largely boils down to XML being too wordy and awkward to hand-edit, JSON awkward to hand-edit, various formats used by existing python tooling were underspecified and implementation-dependent, and YAML's python parsers being fairly complex and hard to vendor.
[1] https://news.ycombinator.com/item?id=7938388 [2] https://www.python.org/dev/peps/pep-0518/ [3] https://www.python.org/dev/peps/pep-0518/#other-file-formats
Basically, I wanted something that was (1) simple, (2) terse, (3) supported comments, and (4) supported recursive data structures. Requirement (1) eliminated YAML, requirement (2) eliminated XML, requirement (3) eliminated JSON, and requirement (4) eliminated INI. Of the remaining formats, TOML seemed to be the most popular and had the most traction, so I went with that.
(Well, I guess there's not that much to win/lose in the area of config languages, but still) (Also, I think it works pretty well, so this is not to downplay TOML!)