R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 18.440325 18.440325 21.912883 90.000000 90.000000120.000000 ATOM -1: X=0.60135000 Y=0.89865000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.39865000 Y=0.10135000 Z=0.75000000 -1: X=0.89865000 Y=0.25000000 Z=0.60135000 -1: X=0.10135000 Y=0.75000000 Z=0.39865000 -1: X=0.25000000 Y=0.60135000 Z=0.89865000 -1: X=0.75000000 Y=0.39865000 Z=0.10135000 Sr NPT= 781 R0=.000010000 RMT= 2.37 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.25 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.02 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27791000 Y=0.94520000 Z=0.07446000 MULT=12 ISPLIT= 8 -4: X=0.72209000 Y=0.05480000 Z=0.92554000 -4: X=0.94520000 Y=0.07446000 Z=0.27791000 -4: X=0.05480000 Y=0.92554000 Z=0.72209000 -4: X=0.77791000 Y=0.57446000 Z=0.44520000 -4: X=0.22209000 Y=0.42554000 Z=0.55480000 -4: X=0.07446000 Y=0.27791000 Z=0.94520000 -4: X=0.92554000 Y=0.72209000 Z=0.05480000 -4: X=0.57446000 Y=0.44520000 Z=0.77791000 -4: X=0.42554000 Y=0.55480000 Z=0.22209000 -4: X=0.44520000 Y=0.77791000 Z=0.57446000 -4: X=0.55480000 Y=0.22209000 Z=0.42554000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000