P LATTICE,NONEQUIV.ATOMS 4 58 Pnnm MODE OF CALC=RELA unit=bohr 10.340581 19.381031 7.558905 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.07 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60040000 Y=0.26480000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.39960000 Y=0.73520000 Z=0.00000000 -2: X=0.89960000 Y=0.76480000 Z=0.50000000 -2: X=0.10040000 Y=0.23520000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 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=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24700000 Y=0.14420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75300000 Y=0.85580000 Z=0.00000000 -4: X=0.25300000 Y=0.64420000 Z=0.50000000 -4: X=0.74700000 Y=0.35580000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000