CXY LATTICE,NONEQUIV.ATOMS 4 64 Cmca MODE OF CALC=RELA unit=bohr 31.463940 10.554120 10.571128 90.000000 90.000000 90.000000 ATOM -1: X=0.33400000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66600000 Y=0.00000000 Z=0.00000000 -1: X=0.33400000 Y=0.50000000 Z=0.50000000 -1: X=0.66600000 Y=0.50000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.75000000 Y=0.25000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 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=0.19000000 Z=0.19000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.81000000 Z=0.81000000 -3: X=0.00000000 Y=0.69000000 Z=0.31000000 -3: X=0.00000000 Y=0.31000000 Z=0.69000000 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.13600000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86400000 Y=0.00000000 Z=0.00000000 -4: X=0.13600000 Y=0.50000000 Z=0.50000000 -4: X=0.86400000 Y=0.50000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.49 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000