CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 17.763426 14.361919 17.801220 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.31100000 Z=0.61800000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.68900000 Z=0.38200000 -1: X=0.00000000 Y=0.31100000 Z=0.88200000 -1: X=0.00000000 Y=0.68900000 Z=0.11800000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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=0.26000000 Y=0.35400000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.74000000 Y=0.64600000 Z=0.75000000 -2: X=0.74000000 Y=0.35400000 Z=0.25000000 -2: X=0.26000000 Y=0.64600000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.21200000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.78800000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.70000000 Y=0.00000000 Z=0.00000000 -5: X=0.30000000 Y=0.00000000 Z=0.50000000 -5: X=0.70000000 Y=0.00000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000