B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 19.356465 19.356465 11.655831 90.000000 90.000000 90.000000 ATOM -1: X=0.14180000 Y=0.14180000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.85820000 Y=0.85820000 Z=0.00000000 -1: X=0.85820000 Y=0.14180000 Z=0.00000000 -1: X=0.14180000 Y=0.85820000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.10 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=0.12960000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.87040000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.12960000 Z=0.00000000 -2: X=0.50000000 Y=0.87040000 Z=0.00000000 Cs NPT= 781 R0=.000010000 RMT= 2.40 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28700000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.71300000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.28700000 Z=0.00000000 -3: X=0.00000000 Y=0.71300000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.81 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000