CXZ LATTICE,NONEQUIV.ATOMS 6 5 B2 MODE OF CALC=RELA unit=bohr 17.540438 12.440067 17.803110 90.000000 90.000000 45.258000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50540000 MULT= 1 ISPLIT= 8 Cd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.25505000 MULT= 1 ISPLIT= 8 Sn NPT= 781 R0=.000010000 RMT= 2.45 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=0.00000000 Z=0.79660000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.49 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.03730000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.49 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.20700000 Y=0.02590000 Z=0.38270000 MULT= 2 ISPLIT= 8 -5: X=0.79300000 Y=0.97410000 Z=0.38270000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.76870000 Y=0.43820000 Z=0.12660000 MULT= 2 ISPLIT= 8 -6: X=0.23130000 Y=0.56180000 Z=0.12660000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000