R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.990194 17.990194 22.544432 90.000000 90.000000120.000000 ATOM -1: X=0.56000000 Y=0.42000000 Z=0.23500000 MULT= 6 ISPLIT= 8 -1: X=0.44000000 Y=0.58000000 Z=0.76500000 -1: X=0.42000000 Y=0.23500000 Z=0.56000000 -1: X=0.58000000 Y=0.76500000 Z=0.44000000 -1: X=0.23500000 Y=0.56000000 Z=0.42000000 -1: X=0.76500000 Y=0.44000000 Z=0.58000000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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 Se NPT= 781 R0=.000050000 RMT= 2.36 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=0.12000000 Y=0.38300000 Z=0.74600000 MULT= 6 ISPLIT= 8 -4: X=0.88000000 Y=0.61700000 Z=0.25400000 -4: X=0.38300000 Y=0.74600000 Z=0.12000000 -4: X=0.61700000 Y=0.25400000 Z=0.88000000 -4: X=0.74600000 Y=0.12000000 Z=0.38300000 -4: X=0.25400000 Y=0.88000000 Z=0.61700000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000