P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 12.283220 12.283220 6.273891 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61700000 Y=0.11700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.38300000 Y=0.88300000 Z=0.00000000 -2: X=0.88300000 Y=0.61700000 Z=0.00000000 -2: X=0.11700000 Y=0.38300000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 2.00 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17900000 Y=0.67900000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.82100000 Y=0.32100000 Z=0.50000000 -3: X=0.32100000 Y=0.17900000 Z=0.50000000 -3: X=0.67900000 Y=0.82100000 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000