R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 7.488985 7.488985 37.756727 90.000000 90.000000120.000000 ATOM -1: X=0.37000000 Y=0.37000000 Z=0.37000000 MULT= 2 ISPLIT= 4 -1: X=0.63000000 Y=0.63000000 Z=0.63000000 Pt NPT= 781 R0=.000005000 RMT= 2.50 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09800000 Y=0.09800000 Z=0.09800000 MULT= 2 ISPLIT= 4 -2: X=0.90200000 Y=0.90200000 Z=0.90200000 Te NPT= 781 R0=.000010000 RMT= 2.38 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000