R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.871611 6.871611 33.384467 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Mg NPT= 781 R0=.000100000 RMT= 2.34 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25784000 Y=0.25784000 Z=0.25784000 MULT= 2 ISPLIT= 4 -2: X=0.74216000 Y=0.74216000 Z=0.74216000 Cl NPT= 781 R0=.000100000 RMT= 2.34 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000