CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 19.660711 19.148595 18.137591 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=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.37 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.22050000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.77950000 Y=0.00000000 Z=0.00000000 -2: X=0.22050000 Y=0.00000000 Z=0.50000000 -2: X=0.77950000 Y=0.00000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 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=0.22600000 Z=0.02720000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.77400000 Z=0.97280000 -3: X=0.00000000 Y=0.22600000 Z=0.47280000 -3: X=0.00000000 Y=0.77400000 Z=0.52720000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.27610000 Y=0.24210000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.72390000 Y=0.75790000 Z=0.75000000 -4: X=0.72390000 Y=0.24210000 Z=0.25000000 -4: X=0.27610000 Y=0.75790000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000