P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.697070 8.203301 14.456405 90.000000 90.000000 90.000000 ATOM -1: X=0.03200000 Y=0.25000000 Z=0.68000000 MULT= 4 ISPLIT=15 -1: X=0.96800000 Y=0.75000000 Z=0.32000000 -1: X=0.53200000 Y=0.25000000 Z=0.82000000 -1: X=0.46800000 Y=0.75000000 Z=0.18000000 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 ATOM -2: X=0.27400000 Y=0.25000000 Z=0.38300000 MULT= 4 ISPLIT=15 -2: X=0.72600000 Y=0.75000000 Z=0.61700000 -2: X=0.77400000 Y=0.25000000 Z=0.11700000 -2: X=0.22600000 Y=0.75000000 Z=0.88300000 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 -3: X=0.14400000 Y=0.25000000 Z=0.06400000 MULT= 4 ISPLIT=15 -3: X=0.85600000 Y=0.75000000 Z=0.93600000 -3: X=0.64400000 Y=0.25000000 Z=0.43600000 -3: X=0.35600000 Y=0.75000000 Z=0.56400000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000