R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 18.275544 18.275544 21.376582 90.000000 90.000000120.000000 ATOM -1: X=0.55200000 Y=0.40900000 Z=0.21800000 MULT= 6 ISPLIT= 8 -1: X=0.44800000 Y=0.59100000 Z=0.78200000 -1: X=0.40900000 Y=0.21800000 Z=0.55200000 -1: X=0.59100000 Y=0.78200000 Z=0.44800000 -1: X=0.21800000 Y=0.55200000 Z=0.40900000 -1: X=0.78200000 Y=0.44800000 Z=0.59100000 Mo NPT= 781 R0=.000010000 RMT= 2.35 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 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22400000 Y=0.22400000 Z=0.22400000 MULT= 2 ISPLIT= 4 -3: X=0.77600000 Y=0.77600000 Z=0.77600000 Se NPT= 781 R0=.000050000 RMT= 2.32 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=0.13100000 Y=0.38400000 Z=0.73400000 MULT= 6 ISPLIT= 8 -4: X=0.86900000 Y=0.61600000 Z=0.26600000 -4: X=0.38400000 Y=0.73400000 Z=0.13100000 -4: X=0.61600000 Y=0.26600000 Z=0.86900000 -4: X=0.73400000 Y=0.13100000 Z=0.38400000 -4: X=0.26600000 Y=0.86900000 Z=0.61600000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000