R LATTICE,NONEQUIV.ATOMS 10 166 R-3m MODE OF CALC=RELA unit=bohr 10.843249 10.843249 58.143092 90.000000 90.000000120.000000 ATOM -1: X=0.73150000 Y=0.28529000 Z=0.73150000 MULT= 6 ISPLIT= 8 -1: X=0.26850000 Y=0.71471000 Z=0.26850000 -1: X=0.28529000 Y=0.73150000 Z=0.73150000 -1: X=0.71471000 Y=0.26850000 Z=0.26850000 -1: X=0.73150000 Y=0.73150000 Z=0.28529000 -1: X=0.26850000 Y=0.26850000 Z=0.71471000 Mo NPT= 781 R0=.000010000 RMT= 1.93 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.37380000 Y=0.37380000 Z=0.37380000 MULT= 2 ISPLIT= 4 -2: X=0.62620000 Y=0.62620000 Z=0.62620000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -3: X=0.11820000 Y=0.11820000 Z=0.11820000 MULT= 2 ISPLIT= 4 -3: X=0.88180000 Y=0.88180000 Z=0.88180000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -4: X=0.89330000 Y=0.35709000 Z=0.89330000 MULT= 6 ISPLIT= 8 -4: X=0.10670000 Y=0.64291000 Z=0.10670000 -4: X=0.35709000 Y=0.89330000 Z=0.89330000 -4: X=0.64291000 Y=0.10670000 Z=0.10670000 -4: X=0.89330000 Y=0.89330000 Z=0.35709000 -4: X=0.10670000 Y=0.10670000 Z=0.64291000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.61710000 Y=0.13480000 Z=0.61710000 MULT= 6 ISPLIT= 8 -5: X=0.38290000 Y=0.86520000 Z=0.38290000 -5: X=0.13480000 Y=0.61710000 Z=0.61710000 -5: X=0.86520000 Y=0.38290000 Z=0.38290000 -5: X=0.61710000 Y=0.61710000 Z=0.13480000 -5: X=0.38290000 Y=0.38290000 Z=0.86520000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.18030000 Y=0.18030000 Z=0.18030000 MULT= 2 ISPLIT= 4 -6: X=0.81970000 Y=0.81970000 Z=0.81970000 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -7: X=0.30800000 Y=0.30800000 Z=0.30800000 MULT= 2 ISPLIT= 4 -7: X=0.69200000 Y=0.69200000 Z=0.69200000 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -9: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -10: X=0.24393000 Y=0.24393000 Z=0.24393000 MULT= 2 ISPLIT= 4 -10: X=0.75607000 Y=0.75607000 Z=0.75607000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000