B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 18.944504 18.944504 10.714747 90.000000 90.000000 90.000000 ATOM -1: X=0.14570000 Y=0.14570000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.85430000 Y=0.85430000 Z=0.00000000 -1: X=0.85430000 Y=0.14570000 Z=0.00000000 -1: X=0.14570000 Y=0.85430000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.07 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=0.18370000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.81630000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.18370000 Z=0.00000000 -2: X=0.50000000 Y=0.81630000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28930000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.71070000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.28930000 Z=0.00000000 -3: X=0.00000000 Y=0.71070000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000