CXY LATTICE,NONEQUIV.ATOMS 4 64 Cmca MODE OF CALC=RELA unit=bohr 26.738680 12.159443 12.167947 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.08 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.35674000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.64326000 Y=0.00000000 Z=0.00000000 -2: X=0.35674000 Y=0.50000000 Z=0.50000000 -2: X=0.64326000 Y=0.50000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.14922000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.85078000 Y=0.00000000 Z=0.00000000 -3: X=0.14922000 Y=0.50000000 Z=0.50000000 -3: X=0.85078000 Y=0.50000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.23823000 Z=0.22563000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.76177000 Z=0.77437000 -4: X=0.00000000 Y=0.73823000 Z=0.27437000 -4: X=0.00000000 Y=0.26177000 Z=0.72563000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000