CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 6.997656 20.393924 8.297787 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08890000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.91110000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 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=0.36200000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.63800000 Z=0.75000000 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