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#!/usr/bin/perl -w

use strict;

open(FH, $ARGV[0]);

printf("!FORMAT=XDS_ASCII   MERGE=TRUE   FRIEDEL'S_LAW=TRUE\n");
printf("!SPACE_GROUP_NUMBER=182\n");
printf("!UNIT_CELL_CONSTANTS=      281.00    281.00   165.00 90.000 90.000    120.000\n");
printf("!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n");
printf("!X-RAY_WAVELENGTH= -1.0\n");
printf("!ITEM_H=1\n");
printf("!ITEM_K=2\n");
printf("!ITEM_L=3\n");
printf("!ITEM_IOBS=4\n");
printf("!ITEM_SIGMA(IOBS)=5\n");
printf("!END_OF_HEADER\n");

my $line;
while ( $line = <FH> ) {

	chomp($line);

	if ( $line =~ /^\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9\.\-]+)/ ) {

		my $h = $1;
		my $k = $2;
		my $l = $3;
		my $int = $4;

		my $err = 179.0 * sqrt(abs($int)/179.0);

		printf("%6i %6i %5i %9.2f %9.2f\n", $h, $k, $l, $int, $err);
	}

}

printf("!END_OF_DATA");

close(FH);