CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 7.596699 22.425380 16.578567 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.58659000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.41341000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.11077000 Z=0.05161000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.88923000 Z=0.94839000 -2: X=0.00000000 Y=0.11077000 Z=0.44839000 -2: X=0.00000000 Y=0.88923000 Z=0.55161000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.33910000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.66090000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.48 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000