CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 8.400778 22.629470 8.471075 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35290000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.64710000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.10220000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.89780000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000