R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.410048 17.410048 21.894365 90.000000 90.000000120.000000 ATOM -1: X=0.56300000 Y=0.42000000 Z=0.22900000 MULT= 6 ISPLIT= 8 -1: X=0.43700000 Y=0.58000000 Z=0.77100000 -1: X=0.42000000 Y=0.22900000 Z=0.56300000 -1: X=0.58000000 Y=0.77100000 Z=0.43700000 -1: X=0.22900000 Y=0.56300000 Z=0.42000000 -1: X=0.77100000 Y=0.43700000 Z=0.58000000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24100000 Y=0.24100000 Z=0.24100000 MULT= 2 ISPLIT= 4 -3: X=0.75900000 Y=0.75900000 Z=0.75900000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.13100000 Y=0.37900000 Z=0.73600000 MULT= 6 ISPLIT= 8 -4: X=0.86900000 Y=0.62100000 Z=0.26400000 -4: X=0.37900000 Y=0.73600000 Z=0.13100000 -4: X=0.62100000 Y=0.26400000 Z=0.86900000 -4: X=0.73600000 Y=0.13100000 Z=0.37900000 -4: X=0.26400000 Y=0.86900000 Z=0.62100000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000