CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.396998 19.615357 14.764808 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43473000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.56527000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.71790000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.28210000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 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=0.14507000 Z=0.05358000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.85493000 Z=0.94642000 -3: X=0.00000000 Y=0.14507000 Z=0.44642000 -3: X=0.00000000 Y=0.85493000 Z=0.55358000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000