CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 18.430499 9.437292 11.251429 90.000000 90.000000 89.420000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.17163000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.82837000 W NPT= 781 R0=.000005000 RMT= 1.80 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.89270000 Y=0.55850000 Z=0.10020000 MULT= 4 ISPLIT= 8 -2: X=0.10730000 Y=0.44150000 Z=0.89980000 -2: X=0.10730000 Y=0.94150000 Z=0.10020000 -2: X=0.89270000 Y=0.05850000 Z=0.89980000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87370000 Y=0.12210000 Z=0.35800000 MULT= 4 ISPLIT= 8 -3: X=0.12630000 Y=0.87790000 Z=0.64200000 -3: X=0.12630000 Y=0.37790000 Z=0.35800000 -3: X=0.87370000 Y=0.62210000 Z=0.64200000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.70100000 Y=0.24600000 Z=0.14700000 MULT= 4 ISPLIT= 8 -4: X=0.29900000 Y=0.75400000 Z=0.85300000 -4: X=0.29900000 Y=0.25400000 Z=0.14700000 -4: X=0.70100000 Y=0.74600000 Z=0.85300000 Li NPT= 781 R0=.000100000 RMT= 1.67 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000