R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 10.147829 10.147829 27.344335 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Cd NPT= 781 R0=.000010000 RMT= 2.41 Z: 48.00000 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= 4 Sn NPT= 781 R0=.000010000 RMT= 2.03 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=0.42100000 Y=0.80900000 Z=0.01900000 MULT= 6 ISPLIT= 8 -3: X=0.57900000 Y=0.19100000 Z=0.98100000 -3: X=0.80900000 Y=0.01900000 Z=0.42100000 -3: X=0.19100000 Y=0.98100000 Z=0.57900000 -3: X=0.01900000 Y=0.42100000 Z=0.80900000 -3: X=0.98100000 Y=0.57900000 Z=0.19100000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000