R LATTICE,NONEQUIV.ATOMS 5 160 R3m MODE OF CALC=RELA unit=bohr 5.385720 5.385720 27.701498 90.000000 90.000000120.000000 ATOM -1: X=0.85915000 Y=0.85915000 Z=0.85915000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 1.48 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=0.31754000 Y=0.31754000 Z=0.31754000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 1.48 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=0.08888000 Y=0.08888000 Z=0.08888000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 1.48 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=0.20416000 Y=0.20416000 Z=0.20416000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.70837000 Y=0.70837000 Z=0.70837000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.63 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000