CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 11.053008 24.175266 10.419950 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.37110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.62890000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.06940000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.93060000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.09 Z: 51.00000 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=0.74680000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.25320000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21610000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.78390000 Y=0.00000000 Z=0.00000000 -4: X=0.21610000 Y=0.00000000 Z=0.50000000 -4: X=0.78390000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000