CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 19.747638 14.848334 12.284732 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 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.26445000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.73555000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.42 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.32970000 Y=0.16330000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.67030000 Y=0.83670000 Z=0.75000000 -3: X=0.67030000 Y=0.16330000 Z=0.25000000 -3: X=0.32970000 Y=0.83670000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000