R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 14.938286 14.938286 79.302358 90.000000 90.000000120.000000 ATOM -1: X=0.13913000 Y=0.25843000 Z=0.71053000 MULT=12 ISPLIT= 8 -1: X=0.86087000 Y=0.74157000 Z=0.28947000 -1: X=0.25843000 Y=0.71053000 Z=0.13913000 -1: X=0.74157000 Y=0.28947000 Z=0.86087000 -1: X=0.63913000 Y=0.21053000 Z=0.75843000 -1: X=0.36087000 Y=0.78947000 Z=0.24157000 -1: X=0.71053000 Y=0.13913000 Z=0.25843000 -1: X=0.28947000 Y=0.86087000 Z=0.74157000 -1: X=0.21053000 Y=0.75843000 Z=0.63913000 -1: X=0.78947000 Y=0.24157000 Z=0.36087000 -1: X=0.75843000 Y=0.63913000 Z=0.21053000 -1: X=0.24157000 Y=0.36087000 Z=0.78947000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.45480000 Y=0.04520000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.54520000 Y=0.95480000 Z=0.75000000 -2: X=0.04520000 Y=0.25000000 Z=0.45480000 -2: X=0.95480000 Y=0.75000000 Z=0.54520000 -2: X=0.25000000 Y=0.45480000 Z=0.04520000 -2: X=0.75000000 Y=0.54520000 Z=0.95480000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.19710000 Y=0.19710000 Z=0.19710000 MULT= 4 ISPLIT= 4 -3: X=0.80290000 Y=0.80290000 Z=0.80290000 -3: X=0.69710000 Y=0.69710000 Z=0.69710000 -3: X=0.30290000 Y=0.30290000 Z=0.30290000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 2.50000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000