P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 15.214185 15.214185 13.914054 90.000000 90.000000 90.000000 ATOM -1: X=0.37400000 Y=0.37400000 Z=0.18900000 MULT= 8 ISPLIT=15 -1: X=0.62600000 Y=0.62600000 Z=0.81100000 -1: X=0.12600000 Y=0.87400000 Z=0.68900000 -1: X=0.87400000 Y=0.12600000 Z=0.31100000 -1: X=0.62600000 Y=0.62600000 Z=0.18900000 -1: X=0.37400000 Y=0.37400000 Z=0.81100000 -1: X=0.87400000 Y=0.12600000 Z=0.68900000 -1: X=0.12600000 Y=0.87400000 Z=0.31100000 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 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 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 -3: X=0.15400000 Y=0.15400000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.84600000 Y=0.84600000 Z=0.00000000 -3: X=0.34600000 Y=0.65400000 Z=0.50000000 -3: X=0.65400000 Y=0.34600000 Z=0.50000000 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 -4: X=0.29300000 Y=0.70700000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.70700000 Y=0.29300000 Z=0.00000000 -4: X=0.79300000 Y=0.79300000 Z=0.50000000 -4: X=0.20700000 Y=0.20700000 Z=0.50000000 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