CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.235615 31.722833 21.347480 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.46308000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.53692000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.74996000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.25004000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.06647000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.93353000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.37451000 Z=0.04792000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.62549000 Z=0.95208000 -5: X=0.00000000 Y=0.37451000 Z=0.45208000 -5: X=0.00000000 Y=0.62549000 Z=0.54792000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000