B LATTICE,NONEQUIV.ATOMS 3 121 I-42m MODE OF CALC=RELA unit=bohr 8.970530 8.970530 12.498649 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Ag NPT= 781 R0=.000010000 RMT= 2.37 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Cl NPT= 781 R0=.000100000 RMT= 1.35 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17300000 Y=0.17300000 Z=0.12740000 MULT= 4 ISPLIT= 8 -3: X=0.17300000 Y=0.82700000 Z=0.87260000 -3: X=0.82700000 Y=0.82700000 Z=0.12740000 -3: X=0.82700000 Y=0.17300000 Z=0.87260000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000