R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 8.484871 8.484871 40.288962 90.000000 90.000000120.000000 ATOM -1: X=0.58600000 Y=0.07400000 Z=0.58600000 MULT= 6 ISPLIT= 8 -1: X=0.41400000 Y=0.92600000 Z=0.41400000 -1: X=0.07400000 Y=0.58600000 Z=0.58600000 -1: X=0.92600000 Y=0.41400000 Z=0.41400000 -1: X=0.58600000 Y=0.58600000 Z=0.07400000 -1: X=0.41400000 Y=0.41400000 Z=0.92600000 Be NPT= 781 R0=.000100000 RMT= 2.04 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33400000 Y=0.33400000 Z=0.33400000 MULT= 2 ISPLIT= 4 -2: X=0.66600000 Y=0.66600000 Z=0.66600000 Be NPT= 781 R0=.000100000 RMT= 2.04 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 2.04 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14000000 Y=0.14000000 Z=0.14000000 MULT= 2 ISPLIT= 4 -4: X=0.86000000 Y=0.86000000 Z=0.86000000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000