CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 26.242627 13.732640 14.630260 90.000000 90.000000 74.610000 ATOM -1: X=0.88110000 Y=0.53020000 Z=0.11680000 MULT= 4 ISPLIT= 8 -1: X=0.11890000 Y=0.46980000 Z=0.88320000 -1: X=0.11890000 Y=0.96980000 Z=0.11680000 -1: X=0.88110000 Y=0.03020000 Z=0.88320000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61690000 Y=0.02710000 Z=0.15470000 MULT= 4 ISPLIT= 8 -2: X=0.38310000 Y=0.97290000 Z=0.84530000 -2: X=0.38310000 Y=0.47290000 Z=0.15470000 -2: X=0.61690000 Y=0.52710000 Z=0.84530000 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=0.25000000 Z=0.39800000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.60200000 S NPT= 781 R0=.000100000 RMT= 2.27 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=0.73900000 Y=0.32100000 Z=0.08400000 MULT= 4 ISPLIT= 8 -4: X=0.26100000 Y=0.67900000 Z=0.91600000 -4: X=0.26100000 Y=0.17900000 Z=0.08400000 -4: X=0.73900000 Y=0.82100000 Z=0.91600000 S NPT= 781 R0=.000100000 RMT= 2.27 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000