P LATTICE,NONEQUIV.ATOMS 4 127 P4/mbm MODE OF CALC=RELA unit=bohr 10.303543 10.303543 14.777658 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.23700000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.76300000 -1: X=0.50000000 Y=0.00000000 Z=0.23700000 -1: X=0.50000000 Y=0.00000000 Z=0.76300000 Al NPT= 781 R0=.000100000 RMT= 2.10 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24110000 Y=0.74110000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.75890000 Y=0.25890000 Z=0.50000000 -2: X=0.25890000 Y=0.24110000 Z=0.50000000 -2: X=0.74110000 Y=0.75890000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.24880000 MULT= 4 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75120000 -3: X=0.50000000 Y=0.50000000 Z=0.24880000 -3: X=0.50000000 Y=0.50000000 Z=0.75120000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.71370000 Y=0.21370000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.28630000 Y=0.78630000 Z=0.00000000 -4: X=0.78630000 Y=0.71370000 Z=0.00000000 -4: X=0.21370000 Y=0.28630000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000