CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 13.492645 19.874250 9.015883 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.67510000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.32490000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21290000 Y=0.40500000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.78710000 Y=0.59500000 Z=0.75000000 -2: X=0.78710000 Y=0.40500000 Z=0.25000000 -2: X=0.21290000 Y=0.59500000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 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=0.13210000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.86790000 Z=0.75000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000