R LATTICE,NONEQUIV.ATOMS 7 148 R-3 MODE OF CALC=RELA unit=bohr 26.393806 26.393806 17.653818 90.000000 90.000000120.000000 ATOM -1: X=0.43580000 Y=0.60720000 Z=0.20350000 MULT= 6 ISPLIT= 8 -1: X=0.56420000 Y=0.39280000 Z=0.79650000 -1: X=0.60720000 Y=0.20350000 Z=0.43580000 -1: X=0.39280000 Y=0.79650000 Z=0.56420000 -1: X=0.20350000 Y=0.43580000 Z=0.60720000 -1: X=0.79650000 Y=0.56420000 Z=0.39280000 Li NPT= 781 R0=.000100000 RMT= 1.63 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 -2: X=0.10190000 Y=0.27760000 Z=0.87820000 MULT= 6 ISPLIT= 8 -2: X=0.89810000 Y=0.72240000 Z=0.12180000 -2: X=0.27760000 Y=0.87820000 Z=0.10190000 -2: X=0.72240000 Y=0.12180000 Z=0.89810000 -2: X=0.87820000 Y=0.10190000 Z=0.27760000 -2: X=0.12180000 Y=0.89810000 Z=0.72240000 Li NPT= 781 R0=.000100000 RMT= 1.63 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=0.46190000 Y=0.23490000 Z=0.05170000 MULT= 6 ISPLIT= 8 -3: X=0.53810000 Y=0.76510000 Z=0.94830000 -3: X=0.23490000 Y=0.05170000 Z=0.46190000 -3: X=0.76510000 Y=0.94830000 Z=0.53810000 -3: X=0.05170000 Y=0.46190000 Z=0.23490000 -3: X=0.94830000 Y=0.53810000 Z=0.76510000 Se NPT= 781 R0=.000050000 RMT= 1.61 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=0.35560000 Y=0.36080000 Z=0.03480000 MULT= 6 ISPLIT= 8 -4: X=0.64440000 Y=0.63920000 Z=0.96520000 -4: X=0.36080000 Y=0.03480000 Z=0.35560000 -4: X=0.63920000 Y=0.96520000 Z=0.64440000 -4: X=0.03480000 Y=0.35560000 Z=0.36080000 -4: X=0.96520000 Y=0.64440000 Z=0.63920000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.42470000 Y=0.75329000 Z=0.06840000 MULT= 6 ISPLIT= 8 -5: X=0.57530000 Y=0.24671000 Z=0.93160000 -5: X=0.75329000 Y=0.06840000 Z=0.42470000 -5: X=0.24671000 Y=0.93160000 Z=0.57530000 -5: X=0.06840000 Y=0.42470000 Z=0.75329000 -5: X=0.93160000 Y=0.57530000 Z=0.24671000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.60210000 Y=0.31170000 Z=0.26460000 MULT= 6 ISPLIT= 8 -6: X=0.39790000 Y=0.68830000 Z=0.73540000 -6: X=0.31170000 Y=0.26460000 Z=0.60210000 -6: X=0.68830000 Y=0.73540000 Z=0.39790000 -6: X=0.26460000 Y=0.60210000 Z=0.31170000 -6: X=0.73540000 Y=0.39790000 Z=0.68830000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31200000 Y=0.02690000 Z=0.97490000 MULT= 6 ISPLIT= 8 -7: X=0.68800000 Y=0.97310000 Z=0.02510000 -7: X=0.02690000 Y=0.97490000 Z=0.31200000 -7: X=0.97310000 Y=0.02510000 Z=0.68800000 -7: X=0.97490000 Y=0.31200000 Z=0.02690000 -7: X=0.02510000 Y=0.68800000 Z=0.97310000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000