CIF2HKL(1)

💅 CIF2HKL — okay bestie, let's talk crystallography

so like. this is cif2hkl, and it lives in section 1 of the manual (User Commands, if you're fancy ✨). it is a whole little icon and i'm obsessed with it.

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✨ NAME ✨

cif2hkl — literally just cif2hkl 🎀 (yes the name is the name, we love a minimalist queen)

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🦋 SYNOPSIS 🦋

cif2hkl [options][-o outfile] file1 file2 ...

she takes files, plural, she takes options, and if you want you can throw an output file at her with -o. that's the whole vibe.

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🌸 DESCRIPTION 🌸

the action, periodt: she reads a CIF/CFL/SHX/PCR crystallographic description...

...and generates a HKL F^2 reflection list. that's it. that's the serve. 💖

🍓 Input

• file1... — one or more input files, in CIF, PCR, CFL, SHX, INS, or RES format.

and how does she know which one you handed her? the file format is determined from its extension, no cap:

• .CIF — Crystallographic Information File
• .PCR, .CFL — FullProf file
• .SHX, .INS, .RES — ShelX file

🌈 Output

a file with a readable header, and a reflection list with these columns:

[ H K L Multiplicity Sin(Theta/Lambda) d_spacing |F|^2 ]

she's organized. she's giving spreadsheet but make it crystal. 👑

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💅 OPTIONS 💅

one bullet per flag, all of them, nothing skipped, because we respect the full menu:

• --help, -h — show this help. the classic "help me help you" moment 🫶
• --version, -v — display program version. for when you need to know exactly which queen you're dealing with.
• --out FILE, -o FILE — specify the name of the next output file. the default behavior? she just adds .hkl onto the initial file name. lowkey effortless. ✨
• --lambda LAMBDA, -l LAMBDA — set the incoming probe wavelength, in [Angs]. the default is 0.5. write that down 📝
• --powder, -p — generate a list of unique HKL reflections, for powders. this is the default, so if you do nothing, this is what you get 💖
• --xtal, -x — generate a list of all HKL reflections, for single crystals. main character energy, every reflection gets its moment.
• --mode MODE, -m MODE — generate structure factors for a given probe, where MODE is:
  • NUC — neutron (default)
  • XRA — xrays
  • ELE — electrons
• --verbose — display processing details. she will narrate her entire process and honestly? we're listening.
• --no-output-files — just read the CIF/CFL/ShelX file, purely for checking. no files written, just vibes and validation 🙈

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⭐ EXAMPLE ⭐

steal this, run this, slay:

./cif2hkl --powder --mode NUC -o CaF2.laz CaF2.cfl

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heads up bestie: that command is written exactly as it appears — --powder, --mode NUC, -o CaF2.laz, and the input CaF2.cfl. no renaming, no "improving", just copy it character for character. 💯

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🧚 ok that's the whole page, bye 🧚

this was cif2hkl 1.4.7, from March 2026, and honestly? iconic. go refract something. 🌟