P LATTICE,NONEQUIV.ATOMS 7 128 P4/mnc MODE OF CALC=RELA unit=bohr 20.169047 20.169047 25.099720 90.000000 90.000000 90.000000 ATOM -1: X=0.24392000 Y=0.11897000 Z=0.00000000 MULT= 8 ISPLIT=15 -1: X=0.75608000 Y=0.88103000 Z=0.00000000 -1: X=0.88103000 Y=0.24392000 Z=0.00000000 -1: X=0.11897000 Y=0.75608000 Z=0.00000000 -1: X=0.25608000 Y=0.61897000 Z=0.50000000 -1: X=0.74392000 Y=0.38103000 Z=0.50000000 -1: X=0.38103000 Y=0.25608000 Z=0.50000000 -1: X=0.61897000 Y=0.74392000 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 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=0.25000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 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 ATOM -3: X=0.14289000 Y=0.42781000 Z=0.00000000 MULT= 8 ISPLIT=15 -3: X=0.85711000 Y=0.57219000 Z=0.00000000 -3: X=0.57219000 Y=0.14289000 Z=0.00000000 -3: X=0.42781000 Y=0.85711000 Z=0.00000000 -3: X=0.35711000 Y=0.92781000 Z=0.50000000 -3: X=0.64289000 Y=0.07219000 Z=0.50000000 -3: X=0.07219000 Y=0.35711000 Z=0.50000000 -3: X=0.92781000 Y=0.64289000 Z=0.50000000 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 -4: X=0.00000000 Y=0.00000000 Z=0.27677000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.72323000 -4: X=0.50000000 Y=0.50000000 Z=0.77677000 -4: X=0.50000000 Y=0.50000000 Z=0.22323000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09102000 Y=0.27614000 Z=0.13523000 MULT=16 ISPLIT=15 -5: X=0.90898000 Y=0.72386000 Z=0.86477000 -5: X=0.72386000 Y=0.09102000 Z=0.13523000 -5: X=0.27614000 Y=0.90898000 Z=0.86477000 -5: X=0.40898000 Y=0.77614000 Z=0.63523000 -5: X=0.59102000 Y=0.22386000 Z=0.36477000 -5: X=0.90898000 Y=0.72386000 Z=0.13523000 -5: X=0.09102000 Y=0.27614000 Z=0.86477000 -5: X=0.22386000 Y=0.40898000 Z=0.63523000 -5: X=0.77614000 Y=0.59102000 Z=0.36477000 -5: X=0.27614000 Y=0.90898000 Z=0.13523000 -5: X=0.72386000 Y=0.09102000 Z=0.86477000 -5: X=0.59102000 Y=0.22386000 Z=0.63523000 -5: X=0.40898000 Y=0.77614000 Z=0.36477000 -5: X=0.77614000 Y=0.59102000 Z=0.63523000 -5: X=0.22386000 Y=0.40898000 Z=0.36477000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.28525000 Y=0.07397000 Z=0.36910000 MULT=16 ISPLIT=15 -6: X=0.71475000 Y=0.92603000 Z=0.63090000 -6: X=0.92603000 Y=0.28525000 Z=0.36910000 -6: X=0.07397000 Y=0.71475000 Z=0.63090000 -6: X=0.21475000 Y=0.57397000 Z=0.86910000 -6: X=0.78525000 Y=0.42603000 Z=0.13090000 -6: X=0.71475000 Y=0.92603000 Z=0.36910000 -6: X=0.28525000 Y=0.07397000 Z=0.63090000 -6: X=0.42603000 Y=0.21475000 Z=0.86910000 -6: X=0.57397000 Y=0.78525000 Z=0.13090000 -6: X=0.07397000 Y=0.71475000 Z=0.36910000 -6: X=0.92603000 Y=0.28525000 Z=0.63090000 -6: X=0.78525000 Y=0.42603000 Z=0.86910000 -6: X=0.21475000 Y=0.57397000 Z=0.13090000 -6: X=0.57397000 Y=0.78525000 Z=0.86910000 -6: X=0.42603000 Y=0.21475000 Z=0.13090000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -7: X=0.50000000 Y=0.50000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000