R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 7.647722 7.647722 55.743141 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.21550000 Y=0.21550000 Z=0.21550000 MULT= 2 ISPLIT= 4 -2: X=0.78450000 Y=0.78450000 Z=0.78450000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.39770000 Y=0.39770000 Z=0.39770000 MULT= 2 ISPLIT= 4 -3: X=0.60230000 Y=0.60230000 Z=0.60230000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000