P LATTICE,NONEQUIV.ATOMS 6 60 Pbcn MODE OF CALC=RELA unit=bohr 19.836266 19.075651 10.593805 90.000000 90.000000 90.000000 ATOM -1: X=0.25980000 Y=0.39080000 Z=0.21740000 MULT= 8 ISPLIT= 8 -1: X=0.74020000 Y=0.60920000 Z=0.78260000 -1: X=0.75980000 Y=0.89080000 Z=0.28260000 -1: X=0.24020000 Y=0.10920000 Z=0.71740000 -1: X=0.24020000 Y=0.89080000 Z=0.21740000 -1: X=0.75980000 Y=0.10920000 Z=0.78260000 -1: X=0.74020000 Y=0.39080000 Z=0.28260000 -1: X=0.25980000 Y=0.60920000 Z=0.71740000 Bi NPT= 781 R0=.000005000 RMT= 2.19 Z: 83.00000 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=0.61290000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.38710000 Z=0.75000000 -2: X=0.50000000 Y=0.11290000 Z=0.25000000 -2: X=0.50000000 Y=0.88710000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.15140000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.84860000 Z=0.75000000 -3: X=0.50000000 Y=0.65140000 Z=0.25000000 -3: X=0.50000000 Y=0.34860000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.75 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.07800000 Y=0.25100000 Z=0.03400000 MULT= 8 ISPLIT= 8 -4: X=0.92200000 Y=0.74900000 Z=0.96600000 -4: X=0.57800000 Y=0.75100000 Z=0.46600000 -4: X=0.42200000 Y=0.24900000 Z=0.53400000 -4: X=0.42200000 Y=0.75100000 Z=0.03400000 -4: X=0.57800000 Y=0.24900000 Z=0.96600000 -4: X=0.92200000 Y=0.25100000 Z=0.46600000 -4: X=0.07800000 Y=0.74900000 Z=0.53400000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12600000 Y=0.05200000 Z=0.37200000 MULT= 8 ISPLIT= 8 -5: X=0.87400000 Y=0.94800000 Z=0.62800000 -5: X=0.62600000 Y=0.55200000 Z=0.12800000 -5: X=0.37400000 Y=0.44800000 Z=0.87200000 -5: X=0.37400000 Y=0.55200000 Z=0.37200000 -5: X=0.62600000 Y=0.44800000 Z=0.62800000 -5: X=0.87400000 Y=0.05200000 Z=0.12800000 -5: X=0.12600000 Y=0.94800000 Z=0.87200000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.35000000 Y=0.02600000 Z=0.01500000 MULT= 8 ISPLIT= 8 -6: X=0.65000000 Y=0.97400000 Z=0.98500000 -6: X=0.85000000 Y=0.52600000 Z=0.48500000 -6: X=0.15000000 Y=0.47400000 Z=0.51500000 -6: X=0.15000000 Y=0.52600000 Z=0.01500000 -6: X=0.85000000 Y=0.47400000 Z=0.98500000 -6: X=0.65000000 Y=0.02600000 Z=0.48500000 -6: X=0.35000000 Y=0.97400000 Z=0.51500000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000