R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 10.610812 10.610812 23.205835 90.000000 90.000000120.000000 ATOM -1: X=0.69500000 Y=0.18399000 Z=0.69500000 MULT= 6 ISPLIT= 8 -1: X=0.30500000 Y=0.81601000 Z=0.30500000 -1: X=0.18399000 Y=0.69500000 Z=0.69500000 -1: X=0.81601000 Y=0.30500000 Z=0.30500000 -1: X=0.69500000 Y=0.69500000 Z=0.18399000 -1: X=0.30500000 Y=0.30500000 Z=0.81601000 B NPT= 781 R0=.000100000 RMT= 1.48 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49300000 Y=0.17201000 Z=0.49300000 MULT= 6 ISPLIT= 8 -2: X=0.50700000 Y=0.82799000 Z=0.50700000 -2: X=0.17201000 Y=0.49300000 Z=0.49300000 -2: X=0.82799000 Y=0.50700000 Z=0.50700000 -2: X=0.49300000 Y=0.49300000 Z=0.17201000 -2: X=0.50700000 Y=0.50700000 Z=0.82799000 B NPT= 781 R0=.000100000 RMT= 1.48 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 1.33 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=0.11800000 Y=0.11800000 Z=0.11800000 MULT= 2 ISPLIT= 4 -4: X=0.88200000 Y=0.88200000 Z=0.88200000 C NPT= 781 R0=.000100000 RMT= 1.39 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000