CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 6.271056 21.403038 16.751666 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.37200000 Z=0.04200000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.62800000 Z=0.95800000 -1: X=0.00000000 Y=0.37200000 Z=0.45800000 -1: X=0.00000000 Y=0.62800000 Z=0.54200000 Hf NPT= 781 R0=.000005000 RMT= 2.31 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.04500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.95500000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 2.31 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.74700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.25300000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.46 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.89 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000