R LATTICE,NONEQUIV.ATOMS 3 160 R3m MODE OF CALC=RELA unit=bohr 11.512211 11.512211 15.444729 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.46680000 Y=0.46680000 Z=0.46680000 MULT= 1 ISPLIT= 4 Cl NPT= 781 R0=.000100000 RMT= 1.39 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52770000 Y=0.13891000 Z=0.52770000 MULT= 3 ISPLIT= 8 -3: X=0.13891000 Y=0.52770000 Z=0.52770000 -3: X=0.52770000 Y=0.52770000 Z=0.13891000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000