cellcvrt

cellcvrt 2.81, by Axel van de Walle
Converts structure (or lattice) files between fractional or cartesian format.
Reads from stdin, writes to stdout.
  -c          Use cartesian coordinates
  -f          Use fractional coordinates
-abc          Use a b c alpha beta gamma format
  -u=[string] User-specified coordinate system input file (optional)
-uss=[string] User-specified supercell
 -fc          Fix cell (to make it as symmetric as possible)
  -s          Look for smaller unit cell
 -sh=[string] Shift all atoms (default 0,0,0).
 -sg=[string] Space group file
-gsg          Generate Space Group
 -wi          Wrap all atoms inside unit cell
-wiu          Wrap all atoms inside unit cell and undo shift
 -rr          Remove redundant atoms
-rra          Remove redundant atoms and average
 -ar          Add redundant atoms
-osf=[string] Original setting file (optional)
-fsf=[string] Final setting file (optional)
  -r          Print reciprocal unit cell
 -fs=[int]    Index of first structure to process (default: 1)
 -ns=[int]    Number of structures to process
 -pn          Print the number of atoms in the structure only
 -pv          Print volume of cell only
 -sc=[real]   Scale factor (default: 1)
-sig=[int]    Number of significant digits to print in output files
  -z=[real]   Tolerance for checking overlap (Default 1e-3)