B LATTICE,NONEQUIV.ATOMS 5 72 Ibam MODE OF CALC=RELA unit=bohr 19.947949 25.940271 16.019208 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.82300000 Z=0.75000000 -1: X=0.00000000 Y=0.17700000 Z=0.75000000 -1: X=0.00000000 Y=0.82300000 Z=0.25000000 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=0.14580000 Y=0.44890000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.85420000 Y=0.55110000 Z=0.00000000 -2: X=0.85420000 Y=0.44890000 Z=0.50000000 -2: X=0.14580000 Y=0.55110000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.28 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 -3: X=0.22000000 Y=0.29210000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.78000000 Y=0.70790000 Z=0.00000000 -3: X=0.78000000 Y=0.29210000 Z=0.50000000 -3: X=0.22000000 Y=0.70790000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 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 -4: X=0.15400000 Y=0.00600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.84600000 Y=0.99400000 Z=0.00000000 -4: X=0.84600000 Y=0.00600000 Z=0.50000000 -4: X=0.15400000 Y=0.99400000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 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 -5: X=0.43400000 Y=0.10660000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.56600000 Y=0.89340000 Z=0.00000000 -5: X=0.56600000 Y=0.10660000 Z=0.50000000 -5: X=0.43400000 Y=0.89340000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000