B LATTICE,NONEQUIV.ATOMS 3 229 Im-3m MODE OF CALC=RELA unit=bohr 15.472700 15.472700 15.472700 90.000000 90.000000 90.000000 ATOM -1: X=0.24133000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.75867000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.24133000 Z=0.00000000 -1: X=0.00000000 Y=0.75867000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.24133000 -1: X=0.00000000 Y=0.00000000 Z=0.75867000 Nb NPT= 781 R0=.000010000 RMT= 1.98 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25130000 Z=0.25130000 MULT=12 ISPLIT= 8 -2: X=0.00000000 Y=0.74870000 Z=0.74870000 -2: X=0.74870000 Y=0.00000000 Z=0.25130000 -2: X=0.25130000 Y=0.00000000 Z=0.74870000 -2: X=0.25130000 Y=0.00000000 Z=0.25130000 -2: X=0.74870000 Y=0.00000000 Z=0.74870000 -2: X=0.00000000 Y=0.74870000 Z=0.25130000 -2: X=0.00000000 Y=0.25130000 Z=0.74870000 -2: X=0.25130000 Y=0.74870000 Z=0.00000000 -2: X=0.74870000 Y=0.25130000 Z=0.00000000 -2: X=0.25130000 Y=0.25130000 Z=0.00000000 -2: X=0.74870000 Y=0.74870000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000