R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 8.619041 8.619041 39.778733 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 2.03 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 -2: X=0.33440000 Y=0.33440000 Z=0.33440000 MULT= 2 ISPLIT= 4 -2: X=0.66560000 Y=0.66560000 Z=0.66560000 Be NPT= 781 R0=.000100000 RMT= 2.03 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=0.58580000 Y=0.07380000 Z=0.58580000 MULT= 6 ISPLIT= 8 -3: X=0.41420000 Y=0.92620000 Z=0.41420000 -3: X=0.07380000 Y=0.58580000 Z=0.58580000 -3: X=0.92620000 Y=0.41420000 Z=0.41420000 -3: X=0.58580000 Y=0.58580000 Z=0.07380000 -3: X=0.41420000 Y=0.41420000 Z=0.92620000 Be NPT= 781 R0=.000100000 RMT= 2.03 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 -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14020000 Y=0.14020000 Z=0.14020000 MULT= 2 ISPLIT= 4 -5: X=0.85980000 Y=0.85980000 Z=0.85980000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000