R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 9.274587 9.274587 24.682467 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60800000 Y=0.89200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.39200000 Y=0.10800000 Z=0.75000000 -2: X=0.89200000 Y=0.25000000 Z=0.60800000 -2: X=0.10800000 Y=0.75000000 Z=0.39200000 -2: X=0.25000000 Y=0.60800000 Z=0.89200000 -2: X=0.75000000 Y=0.39200000 Z=0.10800000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000