R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 18.275542 18.275542 21.202726 90.000000 90.000000120.000000 ATOM -1: X=0.55700000 Y=0.41700000 Z=0.22600000 MULT= 6 ISPLIT= 8 -1: X=0.44300000 Y=0.58300000 Z=0.77400000 -1: X=0.41700000 Y=0.22600000 Z=0.55700000 -1: X=0.58300000 Y=0.77400000 Z=0.44300000 -1: X=0.22600000 Y=0.55700000 Z=0.41700000 -1: X=0.77400000 Y=0.44300000 Z=0.58300000 Mo NPT= 781 R0=.000010000 RMT= 2.28 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.13 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23800000 Y=0.23800000 Z=0.23800000 MULT= 2 ISPLIT= 4 -3: X=0.76200000 Y=0.76200000 Z=0.76200000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12300000 Y=0.38100000 Z=0.74500000 MULT= 6 ISPLIT= 8 -4: X=0.87700000 Y=0.61900000 Z=0.25500000 -4: X=0.38100000 Y=0.74500000 Z=0.12300000 -4: X=0.61900000 Y=0.25500000 Z=0.87700000 -4: X=0.74500000 Y=0.12300000 Z=0.38100000 -4: X=0.25500000 Y=0.87700000 Z=0.61900000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000