R LATTICE,NONEQUIV.ATOMS 7 160 R3m MODE OF CALC=RELA unit=bohr 13.041190 13.041190 31.607558 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 2.23 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40140000 Y=0.40140000 Z=0.40140000 MULT= 1 ISPLIT= 4 Mo NPT= 781 R0=.000010000 RMT= 2.37 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 -3: X=0.39790000 Y=0.81101000 Z=0.39790000 MULT= 3 ISPLIT= 8 -3: X=0.81101000 Y=0.39790000 Z=0.39790000 -3: X=0.39790000 Y=0.39790000 Z=0.81101000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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 -4: X=0.63600000 Y=0.63600000 Z=0.63600000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.64700000 Y=0.08499000 Z=0.64700000 MULT= 3 ISPLIT= 8 -5: X=0.08499000 Y=0.64700000 Z=0.64700000 -5: X=0.64700000 Y=0.64700000 Z=0.08499000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.13200000 Y=0.13200000 Z=0.13200000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13200000 Y=0.59601000 Z=0.13200000 MULT= 3 ISPLIT= 8 -7: X=0.59601000 Y=0.13200000 Z=0.13200000 -7: X=0.13200000 Y=0.13200000 Z=0.59601000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000