P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 23.632915 6.879737 18.712068 90.000000 90.000000 90.000000 ATOM -1: X=0.88030000 Y=0.25000000 Z=0.50020000 MULT= 4 ISPLIT= 8 -1: X=0.11970000 Y=0.75000000 Z=0.49980000 -1: X=0.38030000 Y=0.25000000 Z=0.99980000 -1: X=0.61970000 Y=0.75000000 Z=0.00020000 Cd NPT= 781 R0=.000010000 RMT= 2.22 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 -2: X=0.16460000 Y=0.25000000 Z=0.18020000 MULT= 4 ISPLIT= 8 -2: X=0.83540000 Y=0.75000000 Z=0.81980000 -2: X=0.66460000 Y=0.25000000 Z=0.31980000 -2: X=0.33540000 Y=0.75000000 Z=0.68020000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.08580000 Y=0.25000000 Z=0.82550000 MULT= 4 ISPLIT= 8 -3: X=0.91420000 Y=0.75000000 Z=0.17450000 -3: X=0.58580000 Y=0.25000000 Z=0.67450000 -3: X=0.41420000 Y=0.75000000 Z=0.32550000 Na NPT= 781 R0=.000100000 RMT= 2.09 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.20000000 Y=0.25000000 Z=0.00460000 MULT= 4 ISPLIT= 8 -4: X=0.80000000 Y=0.75000000 Z=0.99540000 -4: X=0.70000000 Y=0.25000000 Z=0.49540000 -4: X=0.30000000 Y=0.75000000 Z=0.50460000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02720000 Y=0.25000000 Z=0.14430000 MULT= 4 ISPLIT= 8 -5: X=0.97280000 Y=0.75000000 Z=0.85570000 -5: X=0.52720000 Y=0.25000000 Z=0.35570000 -5: X=0.47280000 Y=0.75000000 Z=0.64430000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33370000 Y=0.25000000 Z=0.68680000 MULT= 4 ISPLIT= 8 -6: X=0.66630000 Y=0.75000000 Z=0.31320000 -6: X=0.83370000 Y=0.25000000 Z=0.81320000 -6: X=0.16630000 Y=0.75000000 Z=0.18680000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14330000 Y=0.25000000 Z=0.36110000 MULT= 4 ISPLIT= 8 -7: X=0.85670000 Y=0.75000000 Z=0.63890000 -7: X=0.64330000 Y=0.25000000 Z=0.13890000 -7: X=0.35670000 Y=0.75000000 Z=0.86110000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.04260000 Y=0.25000000 Z=0.59770000 MULT= 4 ISPLIT= 8 -8: X=0.95740000 Y=0.75000000 Z=0.40230000 -8: X=0.54260000 Y=0.25000000 Z=0.90230000 -8: X=0.45740000 Y=0.75000000 Z=0.09770000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.30750000 Y=0.25000000 Z=0.21380000 MULT= 4 ISPLIT= 8 -9: X=0.69250000 Y=0.75000000 Z=0.78620000 -9: X=0.80750000 Y=0.25000000 Z=0.28620000 -9: X=0.19250000 Y=0.75000000 Z=0.71380000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000