CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 22.306327 21.805550 14.754982 90.000000 90.000000 71.650000 ATOM -1: X=0.59424000 Y=0.05836000 Z=0.15390000 MULT= 4 ISPLIT= 8 -1: X=0.40576000 Y=0.94164000 Z=0.84610000 -1: X=0.40576000 Y=0.44164000 Z=0.15390000 -1: X=0.59424000 Y=0.55836000 Z=0.84610000 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 -2: X=0.78010000 Y=0.31730000 Z=0.16800000 MULT= 4 ISPLIT= 8 -2: X=0.21990000 Y=0.68270000 Z=0.83200000 -2: X=0.21990000 Y=0.18270000 Z=0.16800000 -2: X=0.78010000 Y=0.81730000 Z=0.83200000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.98300000 Y=0.11630000 Z=0.36600000 MULT= 4 ISPLIT= 8 -3: X=0.01700000 Y=0.88370000 Z=0.63400000 -3: X=0.01700000 Y=0.38370000 Z=0.36600000 -3: X=0.98300000 Y=0.61630000 Z=0.63400000 S NPT= 781 R0=.000100000 RMT= 2.08 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 -4: X=0.00000000 Y=0.25000000 Z=0.81410000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.18590000 S NPT= 781 R0=.000100000 RMT= 2.08 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 -5: X=0.80390000 Y=0.03810000 Z=0.05160000 MULT= 4 ISPLIT= 8 -5: X=0.19610000 Y=0.96190000 Z=0.94840000 -5: X=0.19610000 Y=0.46190000 Z=0.05160000 -5: X=0.80390000 Y=0.53810000 Z=0.94840000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000