CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 15.556226 12.918168 15.594020 90.000000 90.000000 55.720000 ATOM -1: X=0.77970000 Y=0.24040000 Z=0.41180000 MULT= 4 ISPLIT= 8 -1: X=0.22030000 Y=0.75960000 Z=0.58820000 -1: X=0.22030000 Y=0.25960000 Z=0.41180000 -1: X=0.77970000 Y=0.74040000 Z=0.58820000 S NPT= 781 R0=.000100000 RMT= 2.05 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 -2: X=0.00000000 Y=0.25000000 Z=0.13360000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.86640000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.25000000 Z=0.60270000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.39730000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000