R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.839015 17.839015 22.147588 90.000000 90.000000120.000000 ATOM -1: X=0.55900000 Y=0.42300000 Z=0.23300000 MULT= 6 ISPLIT= 8 -1: X=0.44100000 Y=0.57700000 Z=0.76700000 -1: X=0.42300000 Y=0.23300000 Z=0.55900000 -1: X=0.57700000 Y=0.76700000 Z=0.44100000 -1: X=0.23300000 Y=0.55900000 Z=0.42300000 -1: X=0.76700000 Y=0.44100000 Z=0.57700000 Mo NPT= 781 R0=.000010000 RMT= 2.34 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=0.23800000 Y=0.23800000 Z=0.23800000 MULT= 2 ISPLIT= 4 -3: X=0.76200000 Y=0.76200000 Z=0.76200000 Se NPT= 781 R0=.000050000 RMT= 2.34 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=0.12200000 Y=0.37400000 Z=0.75600000 MULT= 6 ISPLIT= 8 -4: X=0.87800000 Y=0.62600000 Z=0.24400000 -4: X=0.37400000 Y=0.75600000 Z=0.12200000 -4: X=0.62600000 Y=0.24400000 Z=0.87800000 -4: X=0.75600000 Y=0.12200000 Z=0.37400000 -4: X=0.24400000 Y=0.87800000 Z=0.62600000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000