R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.343906 17.343906 21.440830 90.000000 90.000000120.000000 ATOM -1: X=0.56000000 Y=0.41700000 Z=0.22600000 MULT= 6 ISPLIT= 8 -1: X=0.44000000 Y=0.58300000 Z=0.77400000 -1: X=0.41700000 Y=0.22600000 Z=0.56000000 -1: X=0.58300000 Y=0.77400000 Z=0.44000000 -1: X=0.22600000 Y=0.56000000 Z=0.41700000 -1: X=0.77400000 Y=0.44000000 Z=0.58300000 Mo NPT= 781 R0=.000010000 RMT= 2.42 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 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23900000 Y=0.23900000 Z=0.23900000 MULT= 2 ISPLIT= 4 -3: X=0.76100000 Y=0.76100000 Z=0.76100000 S NPT= 781 R0=.000100000 RMT= 2.08 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 -4: X=0.12700000 Y=0.37700000 Z=0.74500000 MULT= 6 ISPLIT= 8 -4: X=0.87300000 Y=0.62300000 Z=0.25500000 -4: X=0.37700000 Y=0.74500000 Z=0.12700000 -4: X=0.62300000 Y=0.25500000 Z=0.87300000 -4: X=0.74500000 Y=0.12700000 Z=0.37700000 -4: X=0.25500000 Y=0.87300000 Z=0.62300000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000