CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 17.911580 10.440926 26.605454 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17810000 Z=0.61471000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.82190000 Z=0.38529000 -1: X=0.00000000 Y=0.17810000 Z=0.88529000 -1: X=0.00000000 Y=0.82190000 Z=0.11471000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.32668000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.67332000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24912000 Y=0.07750000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75088000 Y=0.92250000 Z=0.75000000 -3: X=0.75088000 Y=0.07750000 Z=0.25000000 -3: X=0.24912000 Y=0.92250000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16525000 Y=0.32926000 Z=0.07649000 MULT= 8 ISPLIT= 8 -4: X=0.83475000 Y=0.67074000 Z=0.92351000 -4: X=0.16525000 Y=0.32926000 Z=0.42351000 -4: X=0.83475000 Y=0.67074000 Z=0.57649000 -4: X=0.83475000 Y=0.32926000 Z=0.07649000 -4: X=0.16525000 Y=0.67074000 Z=0.92351000 -4: X=0.83475000 Y=0.32926000 Z=0.42351000 -4: X=0.16525000 Y=0.67074000 Z=0.57649000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000