CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.972755 29.595001 20.492190 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74485000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25515000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: 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 -3: X=0.00000000 Y=0.45835000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.54165000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 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=0.00000000 Y=0.06044000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.93956000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.37864000 Z=0.03998000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.62136000 Z=0.96002000 -5: X=0.00000000 Y=0.37864000 Z=0.46002000 -5: X=0.00000000 Y=0.62136000 Z=0.53998000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000