R LATTICE,NONEQUIV.ATOMS 8 167 R-3c MODE OF CALC=RELA unit=bohr 28.294305 28.294305 56.104079 90.000000 90.000000120.000000 ATOM -1: X=0.35497000 Y=0.27552000 Z=0.85086000 MULT=12 ISPLIT= 8 -1: X=0.64503000 Y=0.72448000 Z=0.14914000 -1: X=0.27552000 Y=0.85086000 Z=0.35497000 -1: X=0.72448000 Y=0.14914000 Z=0.64503000 -1: X=0.85497000 Y=0.35086000 Z=0.77552000 -1: X=0.14503000 Y=0.64914000 Z=0.22448000 -1: X=0.85086000 Y=0.35497000 Z=0.27552000 -1: X=0.14914000 Y=0.64503000 Z=0.72448000 -1: X=0.35086000 Y=0.77552000 Z=0.85497000 -1: X=0.64914000 Y=0.22448000 Z=0.14503000 -1: X=0.77552000 Y=0.85497000 Z=0.35086000 -1: X=0.22448000 Y=0.14503000 Z=0.64914000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10222000 Y=0.10222000 Z=0.10222000 MULT= 4 ISPLIT= 4 -2: X=0.89778000 Y=0.89778000 Z=0.89778000 -2: X=0.60222000 Y=0.60222000 Z=0.60222000 -2: X=0.39778000 Y=0.39778000 Z=0.39778000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.75000000 Y=0.75000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41924000 Y=0.92747000 Z=0.00657000 MULT=12 ISPLIT= 8 -4: X=0.58076000 Y=0.07253000 Z=0.99343000 -4: X=0.92747000 Y=0.00657000 Z=0.41924000 -4: X=0.07253000 Y=0.99343000 Z=0.58076000 -4: X=0.91924000 Y=0.50657000 Z=0.42747000 -4: X=0.08076000 Y=0.49343000 Z=0.57253000 -4: X=0.00657000 Y=0.41924000 Z=0.92747000 -4: X=0.99343000 Y=0.58076000 Z=0.07253000 -4: X=0.50657000 Y=0.42747000 Z=0.91924000 -4: X=0.49343000 Y=0.57253000 Z=0.08076000 -4: X=0.42747000 Y=0.91924000 Z=0.50657000 -4: X=0.57253000 Y=0.08076000 Z=0.49343000 Al NPT= 781 R0=.000100000 RMT= 2.15 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=0.52124000 Y=0.97876000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.47876000 Y=0.02124000 Z=0.75000000 -5: X=0.97876000 Y=0.25000000 Z=0.52124000 -5: X=0.02124000 Y=0.75000000 Z=0.47876000 -5: X=0.25000000 Y=0.52124000 Z=0.97876000 -5: X=0.75000000 Y=0.47876000 Z=0.02124000 Al NPT= 781 R0=.000100000 RMT= 2.15 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.38703000 Y=0.05292000 Z=0.12516000 MULT=12 ISPLIT= 8 -6: X=0.61297000 Y=0.94708000 Z=0.87484000 -6: X=0.05292000 Y=0.12516000 Z=0.38703000 -6: X=0.94708000 Y=0.87484000 Z=0.61297000 -6: X=0.88703000 Y=0.62516000 Z=0.55292000 -6: X=0.11297000 Y=0.37484000 Z=0.44708000 -6: X=0.12516000 Y=0.38703000 Z=0.05292000 -6: X=0.87484000 Y=0.61297000 Z=0.94708000 -6: X=0.62516000 Y=0.55292000 Z=0.88703000 -6: X=0.37484000 Y=0.44708000 Z=0.11297000 -6: X=0.55292000 Y=0.88703000 Z=0.62516000 -6: X=0.44708000 Y=0.11297000 Z=0.37484000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29251000 Y=0.02985000 Z=0.88455000 MULT=12 ISPLIT= 8 -7: X=0.70749000 Y=0.97015000 Z=0.11545000 -7: X=0.02985000 Y=0.88455000 Z=0.29251000 -7: X=0.97015000 Y=0.11545000 Z=0.70749000 -7: X=0.79251000 Y=0.38455000 Z=0.52985000 -7: X=0.20749000 Y=0.61545000 Z=0.47015000 -7: X=0.88455000 Y=0.29251000 Z=0.02985000 -7: X=0.11545000 Y=0.70749000 Z=0.97015000 -7: X=0.38455000 Y=0.52985000 Z=0.79251000 -7: X=0.61545000 Y=0.47015000 Z=0.20749000 -7: X=0.52985000 Y=0.79251000 Z=0.38455000 -7: X=0.47015000 Y=0.20749000 Z=0.61545000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88024000 Y=0.61976000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.11976000 Y=0.38024000 Z=0.75000000 -8: X=0.61976000 Y=0.25000000 Z=0.88024000 -8: X=0.38024000 Y=0.75000000 Z=0.11976000 -8: X=0.25000000 Y=0.88024000 Z=0.61976000 -8: X=0.75000000 Y=0.11976000 Z=0.38024000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000