P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 20.798326 16.769430 10.652386 90.000000 90.000000107.810000 ATOM -1: X=0.04962000 Y=0.20053000 Z=0.50220000 MULT= 4 ISPLIT= 8 -1: X=0.95038000 Y=0.79947000 Z=0.49780000 -1: X=0.45038000 Y=0.29947000 Z=0.00220000 -1: X=0.54962000 Y=0.70053000 Z=0.99780000 Ga NPT= 781 R0=.000050000 RMT= 2.12 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20961000 Y=0.32967000 Z=0.25610000 MULT= 4 ISPLIT= 8 -2: X=0.79039000 Y=0.67033000 Z=0.74390000 -2: X=0.29039000 Y=0.17033000 Z=0.75610000 -2: X=0.70961000 Y=0.82967000 Z=0.24390000 Br NPT= 781 R0=.000050000 RMT= 1.84 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04695000 Y=0.67240000 Z=0.24850000 MULT= 4 ISPLIT= 8 -3: X=0.95305000 Y=0.32760000 Z=0.75150000 -3: X=0.45305000 Y=0.82760000 Z=0.74850000 -3: X=0.54695000 Y=0.17240000 Z=0.25150000 Br NPT= 781 R0=.000050000 RMT= 1.84 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.38500000 Y=0.00135000 Z=0.22330000 MULT= 4 ISPLIT= 8 -4: X=0.61500000 Y=0.99865000 Z=0.77670000 -4: X=0.11500000 Y=0.49865000 Z=0.72330000 -4: X=0.88500000 Y=0.50135000 Z=0.27670000 Br NPT= 781 R0=.000050000 RMT= 1.84 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000