B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.191508 15.191508 28.366679 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.62200000 Y=0.12200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.37800000 Y=0.87800000 Z=0.00000000 -2: X=0.87800000 Y=0.62200000 Z=0.00000000 -2: X=0.12200000 Y=0.37800000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16400000 Y=0.66400000 Z=0.15000000 MULT= 8 ISPLIT= 8 -4: X=0.83600000 Y=0.33600000 Z=0.85000000 -4: X=0.33600000 Y=0.16400000 Z=0.15000000 -4: X=0.66400000 Y=0.83600000 Z=0.85000000 -4: X=0.83600000 Y=0.33600000 Z=0.15000000 -4: X=0.16400000 Y=0.66400000 Z=0.85000000 -4: X=0.66400000 Y=0.83600000 Z=0.15000000 -4: X=0.33600000 Y=0.16400000 Z=0.85000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000