B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 11.638823 19.726851 11.285444 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.15 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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 -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 -3: X=0.75000000 Y=0.25000000 Z=0.75000000 -3: X=0.75000000 Y=0.25000000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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 -4: X=0.28890000 Y=0.11030000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.71110000 Y=0.88970000 Z=0.00000000 -4: X=0.71110000 Y=0.11030000 Z=0.50000000 -4: X=0.28890000 Y=0.88970000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.83 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000