R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 7.536228 7.536228 66.877409 90.000000 90.000000120.000000 ATOM -1: X=0.14600000 Y=0.14600000 Z=0.14600000 MULT= 2 ISPLIT= 4 -1: X=0.85400000 Y=0.85400000 Z=0.85400000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -3: X=0.29500000 Y=0.29500000 Z=0.29500000 MULT= 2 ISPLIT= 4 -3: X=0.70500000 Y=0.70500000 Z=0.70500000 Te NPT= 781 R0=.000010000 RMT= 2.41 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 -4: X=0.44300000 Y=0.44300000 Z=0.44300000 MULT= 2 ISPLIT= 4 -4: X=0.55700000 Y=0.55700000 Z=0.55700000 Te NPT= 781 R0=.000010000 RMT= 2.41 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000