P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 7.656981 9.499464 8.545908 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33100000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.66900000 Z=0.75000000 -1: X=0.50000000 Y=0.83100000 Z=0.25000000 -1: X=0.50000000 Y=0.16900000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.73 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 -2: X=0.28900000 Y=0.10500000 Z=0.10000000 MULT= 8 ISPLIT= 8 -2: X=0.71100000 Y=0.89500000 Z=0.90000000 -2: X=0.78900000 Y=0.60500000 Z=0.40000000 -2: X=0.21100000 Y=0.39500000 Z=0.60000000 -2: X=0.21100000 Y=0.60500000 Z=0.10000000 -2: X=0.78900000 Y=0.39500000 Z=0.90000000 -2: X=0.71100000 Y=0.10500000 Z=0.40000000 -2: X=0.28900000 Y=0.89500000 Z=0.60000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000