B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 17.990193 17.990193 8.724866 90.000000 90.000000 90.000000 ATOM -1: X=0.15580000 Y=0.15580000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.84420000 Y=0.84420000 Z=0.00000000 -1: X=0.84420000 Y=0.15580000 Z=0.00000000 -1: X=0.15580000 Y=0.84420000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.09 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15950000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.84050000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.15950000 Z=0.00000000 -2: X=0.50000000 Y=0.84050000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.19 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30680000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.69320000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.30680000 Z=0.00000000 -3: X=0.00000000 Y=0.69320000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000