P LATTICE,NONEQUIV.ATOMS 4 125 P4/nbm MODE OF CALC=RELA unit=bohr 16.092908 16.092908 12.685732 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.28 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 -3: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.28 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 -4: X=0.41800000 Y=0.58200000 Z=0.25160000 MULT= 8 ISPLIT= 8 -4: X=0.58200000 Y=0.41800000 Z=0.74840000 -4: X=0.91800000 Y=0.41800000 Z=0.25160000 -4: X=0.08200000 Y=0.58200000 Z=0.74840000 -4: X=0.58200000 Y=0.08200000 Z=0.25160000 -4: X=0.41800000 Y=0.91800000 Z=0.74840000 -4: X=0.08200000 Y=0.91800000 Z=0.25160000 -4: X=0.91800000 Y=0.08200000 Z=0.74840000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000