R LATTICE,NONEQUIV.ATOMS 6 166 R-3m MODE OF CALC=RELA unit=bohr 11.113479 11.113479 67.482117 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.12400000 Y=0.12400000 Z=0.12400000 MULT= 2 ISPLIT= 4 -2: X=0.87600000 Y=0.87600000 Z=0.87600000 Al NPT= 781 R0=.000100000 RMT= 2.50000 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 -3: X=0.76300000 Y=0.27659000 Z=0.76300000 MULT= 6 ISPLIT= 8 -3: X=0.23700000 Y=0.72341000 Z=0.23700000 -3: X=0.27659000 Y=0.76300000 Z=0.76300000 -3: X=0.72341000 Y=0.23700000 Z=0.23700000 -3: X=0.76300000 Y=0.76300000 Z=0.27659000 -3: X=0.23700000 Y=0.23700000 Z=0.72341000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.21650000 Y=0.21650000 Z=0.21650000 MULT= 2 ISPLIT= 4 -5: X=0.78350000 Y=0.78350000 Z=0.78350000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31690000 Y=0.31690000 Z=0.31690000 MULT= 2 ISPLIT= 4 -6: X=0.68310000 Y=0.68310000 Z=0.68310000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000