R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 7.564574 7.564574 96.168162 90.000000 90.000000120.000000 ATOM -1: X=0.34700000 Y=0.34700000 Z=0.34700000 MULT= 2 ISPLIT= 4 -1: X=0.65300000 Y=0.65300000 Z=0.65300000 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=0.45000000 Y=0.45000000 Z=0.45000000 MULT= 2 ISPLIT= 4 -2: X=0.55000000 Y=0.55000000 Z=0.55000000 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=0.04200000 Y=0.04200000 Z=0.04200000 MULT= 2 ISPLIT= 4 -3: X=0.95800000 Y=0.95800000 Z=0.95800000 Te NPT= 781 R0=.000010000 RMT= 2.40 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=0.14500000 Y=0.14500000 Z=0.14500000 MULT= 2 ISPLIT= 4 -4: X=0.85500000 Y=0.85500000 Z=0.85500000 Te NPT= 781 R0=.000010000 RMT= 2.40 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 -5: X=0.24100000 Y=0.24100000 Z=0.24100000 MULT= 2 ISPLIT= 4 -5: X=0.75900000 Y=0.75900000 Z=0.75900000 Te NPT= 781 R0=.000010000 RMT= 2.40 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000