CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 14.550891 12.396603 8.333692 90.000000 90.000000 66.600000 ATOM -1: X=0.62500000 Y=0.12000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.37500000 Y=0.88000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.37 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.78800000 Y=0.63500000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.21200000 Y=0.36500000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.37 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.93300000 Y=0.19700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.06700000 Y=0.80300000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.23 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000