R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.158715 17.158715 21.259419 90.000000 90.000000120.000000 ATOM -1: X=0.56200000 Y=0.42000000 Z=0.23000000 MULT= 6 ISPLIT= 8 -1: X=0.43800000 Y=0.58000000 Z=0.77000000 -1: X=0.42000000 Y=0.23000000 Z=0.56200000 -1: X=0.58000000 Y=0.77000000 Z=0.43800000 -1: X=0.23000000 Y=0.56200000 Z=0.42000000 -1: X=0.77000000 Y=0.43800000 Z=0.58000000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24400000 Y=0.24400000 Z=0.24400000 MULT= 2 ISPLIT= 4 -3: X=0.75600000 Y=0.75600000 Z=0.75600000 S NPT= 781 R0=.000100000 RMT= 2.04 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=0.12500000 Y=0.37900000 Z=0.74500000 MULT= 6 ISPLIT= 8 -4: X=0.87500000 Y=0.62100000 Z=0.25500000 -4: X=0.37900000 Y=0.74500000 Z=0.12500000 -4: X=0.62100000 Y=0.25500000 Z=0.87500000 -4: X=0.74500000 Y=0.12500000 Z=0.37900000 -4: X=0.25500000 Y=0.87500000 Z=0.62100000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000