B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 16.674943 16.674943 15.036551 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 Pa NPT= 781 R0=.000005000 RMT= 2.00000 Z: 91.00000 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=0.05700000 Z=0.19600000 MULT= 8 ISPLIT=15 -2: X=0.00000000 Y=0.94300000 Z=0.80400000 -2: X=0.19300000 Y=0.75000000 Z=0.44600000 -2: X=0.30700000 Y=0.75000000 Z=0.05400000 -2: X=0.00000000 Y=0.44300000 Z=0.19600000 -2: X=0.00000000 Y=0.55700000 Z=0.80400000 -2: X=0.30700000 Y=0.25000000 Z=0.94600000 -2: X=0.19300000 Y=0.25000000 Z=0.55400000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000