R LATTICE,NONEQUIV.ATOMS 6 146 R3 MODE OF CALC=RELA unit=bohr 9.773665 9.773665 26.167040 90.000000 90.000000120.000000 ATOM -1: X=0.71000000 Y=0.71000000 Z=0.71000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24000000 Y=0.24000000 Z=0.24000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00700000 Y=0.00700000 Z=0.00700000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 1.94 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 2.00 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=0.27800000 Y=0.61699000 Z=0.87400000 MULT= 3 ISPLIT= 8 -5: X=0.61699000 Y=0.87400000 Z=0.27800000 -5: X=0.87400000 Y=0.27800000 Z=0.61699000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.38600000 Y=0.11401000 Z=0.77200000 MULT= 3 ISPLIT= 8 -6: X=0.11401000 Y=0.77200000 Z=0.38600000 -6: X=0.77200000 Y=0.38600000 Z=0.11401000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000