F LATTICE,NONEQUIV.ATOMS 3 226 Fm-3c MODE OF CALC=RELA unit=bohr 23.336606 23.336606 23.336606 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 1: X=0.75000000 Y=0.75000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 2: X=0.00000000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 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=0.11870000 Z=0.18060000 MULT=24 ISPLIT= 8 -3: X=0.00000000 Y=0.88130000 Z=0.81940000 -3: X=0.88130000 Y=0.00000000 Z=0.68060000 -3: X=0.11870000 Y=0.00000000 Z=0.31940000 -3: X=0.18060000 Y=0.00000000 Z=0.11870000 -3: X=0.81940000 Y=0.00000000 Z=0.88130000 -3: X=0.00000000 Y=0.88130000 Z=0.18060000 -3: X=0.00000000 Y=0.11870000 Z=0.81940000 -3: X=0.00000000 Y=0.18060000 Z=0.61870000 -3: X=0.00000000 Y=0.81940000 Z=0.38130000 -3: X=0.11870000 Y=0.00000000 Z=0.68060000 -3: X=0.88130000 Y=0.00000000 Z=0.31940000 -3: X=0.81940000 Y=0.00000000 Z=0.11870000 -3: X=0.18060000 Y=0.00000000 Z=0.88130000 -3: X=0.00000000 Y=0.81940000 Z=0.61870000 -3: X=0.00000000 Y=0.18060000 Z=0.38130000 -3: X=0.18060000 Y=0.88130000 Z=0.50000000 -3: X=0.81940000 Y=0.11870000 Z=0.50000000 -3: X=0.11870000 Y=0.18060000 Z=0.00000000 -3: X=0.88130000 Y=0.81940000 Z=0.00000000 -3: X=0.18060000 Y=0.11870000 Z=0.50000000 -3: X=0.81940000 Y=0.88130000 Z=0.50000000 -3: X=0.88130000 Y=0.18060000 Z=0.00000000 -3: X=0.11870000 Y=0.81940000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.44 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000