F LATTICE,NONEQUIV.ATOMS 5 43 Fdd2 MODE OF CALC=RELA unit=bohr 21.833896 23.736850 14.338675 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19640000 Y=0.52190000 Z=0.05940000 MULT= 4 ISPLIT= 8 -2: X=0.80360000 Y=0.47810000 Z=0.05940000 -2: X=0.05360000 Y=0.77190000 Z=0.30940000 -2: X=0.44640000 Y=0.72810000 Z=0.30940000 Cl NPT= 781 R0=.000100000 RMT= 1.36 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=0.20900000 Y=0.05600000 Z=0.11600000 MULT= 4 ISPLIT= 8 -3: X=0.79100000 Y=0.94400000 Z=0.11600000 -3: X=0.04100000 Y=0.30600000 Z=0.36600000 -3: X=0.45900000 Y=0.19400000 Z=0.36600000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -4: X=0.01100000 Y=0.12700000 Z=0.27100000 MULT= 4 ISPLIT= 8 -4: X=0.98900000 Y=0.87300000 Z=0.27100000 -4: X=0.23900000 Y=0.37700000 Z=0.52100000 -4: X=0.26100000 Y=0.12300000 Z=0.52100000 O NPT= 781 R0=.000100000 RMT= 1.36 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=0.12700000 Y=0.54300000 Z=0.21500000 MULT= 4 ISPLIT= 8 -5: X=0.87300000 Y=0.45700000 Z=0.21500000 -5: X=0.12300000 Y=0.79300000 Z=0.46500000 -5: X=0.37700000 Y=0.70700000 Z=0.46500000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000