B LATTICE,NONEQUIV.ATOMS 4 121 I-42m MODE OF CALC=RELA unit=bohr 10.933955 10.933955 20.463844 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 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=0.50000000 MULT= 1 ISPLIT=-2 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 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 -4: X=0.24400000 Y=0.24400000 Z=0.13000000 MULT= 4 ISPLIT= 8 -4: X=0.24400000 Y=0.75600000 Z=0.87000000 -4: X=0.75600000 Y=0.75600000 Z=0.13000000 -4: X=0.75600000 Y=0.24400000 Z=0.87000000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000