R LATTICE,NONEQUIV.ATOMS 13 160 R3m MODE OF CALC=RELA unit=bohr 6.270301 6.270301 92.553306 90.000000 90.000000120.000000 ATOM -1: X=0.30470000 Y=0.30470000 Z=0.30470000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.35 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 -2: X=0.69250000 Y=0.69250000 Z=0.69250000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.35 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 -3: X=0.91730000 Y=0.91730000 Z=0.91730000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.35 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=0.07310000 Y=0.07310000 Z=0.07310000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15450000 Y=0.15450000 Z=0.15450000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.44740000 Y=0.44740000 Z=0.44740000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.53620000 Y=0.53620000 Z=0.53620000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.86 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11200000 Y=0.11200000 Z=0.11200000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.21940000 Y=0.21940000 Z=0.21940000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.38710000 Y=0.38710000 Z=0.38710000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.49760000 Y=0.49760000 Z=0.49760000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.60910000 Y=0.60910000 Z=0.60910000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.69 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000