CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 21.945390 22.482072 15.474967 90.000000 90.000000 71.720000 ATOM -1: X=0.76760000 Y=0.32050000 Z=0.16990000 MULT= 4 ISPLIT= 8 -1: X=0.23240000 Y=0.67950000 Z=0.83010000 -1: X=0.23240000 Y=0.17950000 Z=0.16990000 -1: X=0.76760000 Y=0.82050000 Z=0.83010000 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 -2: X=0.59537000 Y=0.06002000 Z=0.14787000 MULT= 4 ISPLIT= 8 -2: X=0.40463000 Y=0.93998000 Z=0.85213000 -2: X=0.40463000 Y=0.43998000 Z=0.14787000 -2: X=0.59537000 Y=0.56002000 Z=0.85213000 Sn NPT= 781 R0=.000010000 RMT= 2.42 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=0.80500000 Y=0.03824000 Z=0.04550000 MULT= 4 ISPLIT= 8 -3: X=0.19500000 Y=0.96176000 Z=0.95450000 -3: X=0.19500000 Y=0.46176000 Z=0.04550000 -3: X=0.80500000 Y=0.53824000 Z=0.95450000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.98162000 Y=0.11863000 Z=0.35940000 MULT= 4 ISPLIT= 8 -4: X=0.01838000 Y=0.88137000 Z=0.64060000 -4: X=0.01838000 Y=0.38137000 Z=0.35940000 -4: X=0.98162000 Y=0.61863000 Z=0.64060000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.81870000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.18130000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000