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designations via elements=CNOH (default)\r\n\r\nOpen questions:\r\n* write to shelx.ins/hkl or $CRYSTAL.ins/hkl or $PROJECT.ins/hkl?\r\n* what about multiple wavelength case?"},"comment":{"url":"https://api.github.com/repos/xia2/xia2/issues/comments/256301696","html_url":"https://github.com/xia2/xia2/issues/62#issuecomment-256301696","issue_url":"https://api.github.com/repos/xia2/xia2/issues/62","id":256301696,"user":{"login":"Anthchirp","id":2102431,"avatar_url":"https://avatars.githubusercontent.com/u/2102431?v=3","gravatar_id":"","url":"https://api.github.com/users/Anthchirp","html_url":"https://github.com/Anthchirp","followers_url":"https://api.github.com/users/Anthchirp/followers","following_url":"https://api.github.com/users/Anthchirp/following{/other_user}","gists_url":"https://api.github.com/users/Anthchirp/gists{/gist_id}","starred_url":"https://api.github.com/users/Anthchirp/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Anthchirp/subscriptions","organizations_url":"https://api.github.com/users/Anthchirp/orgs","repos_url":"https://api.github.com/users/Anthchirp/repos","events_url":"https://api.github.com/users/Anthchirp/events{/privacy}","received_events_url":"https://api.github.com/users/Anthchirp/received_events","type":"User","site_admin":false},"created_at":"2016-10-26T09:54:46Z","updated_at":"2016-10-26T09:54:46Z","body":"Remaining question: which one of those three routes should we go down?\r\n  - should _atoms=CNOH_ be default and shelxt export use _atoms_?\r\n  - should _atoms=CNOH_ be default when _small_molecule=true_ and shelxt export use _atoms_?\r\n  - should shelxt export use different phil parameter _elements_ which defaults to CNOH?\r\n"}}
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