P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 23.494020 13.933896 12.864500 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.69185000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.30815000 Z=0.75000000 -1: X=0.50000000 Y=0.19185000 Z=0.25000000 -1: X=0.50000000 Y=0.80815000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24677000 Y=0.40003000 Z=0.05831000 MULT= 8 ISPLIT= 8 -2: X=0.75323000 Y=0.59997000 Z=0.94169000 -2: X=0.74677000 Y=0.90003000 Z=0.44169000 -2: X=0.25323000 Y=0.09997000 Z=0.55831000 -2: X=0.25323000 Y=0.90003000 Z=0.05831000 -2: X=0.74677000 Y=0.09997000 Z=0.94169000 -2: X=0.75323000 Y=0.40003000 Z=0.44169000 -2: X=0.24677000 Y=0.59997000 Z=0.55831000 Cl NPT= 781 R0=.000100000 RMT= 2.40 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.18480000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.81520000 Z=0.75000000 -3: X=0.50000000 Y=0.68480000 Z=0.25000000 -3: X=0.50000000 Y=0.31520000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.40 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18570000 Y=0.14950000 Z=0.23900000 MULT= 8 ISPLIT= 8 -4: X=0.81430000 Y=0.85050000 Z=0.76100000 -4: X=0.68570000 Y=0.64950000 Z=0.26100000 -4: X=0.31430000 Y=0.35050000 Z=0.73900000 -4: X=0.31430000 Y=0.64950000 Z=0.23900000 -4: X=0.68570000 Y=0.35050000 Z=0.76100000 -4: X=0.81430000 Y=0.14950000 Z=0.26100000 -4: X=0.18570000 Y=0.85050000 Z=0.73900000 Li NPT= 781 R0=.000100000 RMT= 1.96 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000