B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 14.715297 14.715297 11.551896 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15500000 Y=0.65500000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.84500000 Y=0.34500000 Z=0.00000000 -2: X=0.34500000 Y=0.15500000 Z=0.00000000 -2: X=0.65500000 Y=0.84500000 Z=0.00000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000