P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.436752 14.436752 7.092709 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62680000 Y=0.12680000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.37320000 Y=0.87320000 Z=0.00000000 -2: X=0.87320000 Y=0.62680000 Z=0.00000000 -2: X=0.12680000 Y=0.37320000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17870000 Y=0.67870000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.82130000 Y=0.32130000 Z=0.50000000 -3: X=0.32130000 Y=0.17870000 Z=0.50000000 -3: X=0.67870000 Y=0.82130000 Z=0.50000000 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