B LATTICE,NONEQUIV.ATOMS 3 44 Imm2 MODE OF CALC=RELA unit=bohr 6.636718 11.618036 9.769884 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.14 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.40000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.05 Z: 7.00000 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=0.16700000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.83300000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.11 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000