R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 10.249876 10.249876 38.605217 90.000000 90.000000120.000000 ATOM -1: X=0.20600000 Y=0.20600000 Z=0.20600000 MULT= 2 ISPLIT= 4 -1: X=0.79400000 Y=0.79400000 Z=0.79400000 K NPT= 781 R0=.000050000 RMT= 2.32 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.39 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 -3: X=0.40700000 Y=0.40700000 Z=0.40700000 MULT= 2 ISPLIT= 4 -3: X=0.59300000 Y=0.59300000 Z=0.59300000 Be NPT= 781 R0=.000100000 RMT= 1.29 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33000000 Y=0.33000000 Z=0.33000000 MULT= 2 ISPLIT= 4 -4: X=0.67000000 Y=0.67000000 Z=0.67000000 F NPT= 781 R0=.000100000 RMT= 1.58 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.72300000 Y=0.26101000 Z=0.72300000 MULT= 6 ISPLIT= 8 -5: X=0.27700000 Y=0.73899000 Z=0.27700000 -5: X=0.26101000 Y=0.72300000 Z=0.72300000 -5: X=0.73899000 Y=0.27700000 Z=0.27700000 -5: X=0.72300000 Y=0.72300000 Z=0.26101000 -5: X=0.27700000 Y=0.27700000 Z=0.73899000 F NPT= 781 R0=.000100000 RMT= 1.58 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000