CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 13.311231 20.529985 9.140605 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.86800000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.67800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.32200000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.21600000 Y=0.40600000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.78400000 Y=0.59400000 Z=0.75000000 -3: X=0.78400000 Y=0.40600000 Z=0.25000000 -3: X=0.21600000 Y=0.59400000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000