H LATTICE,NONEQUIV.ATOMS 2 191 P6/mmm MODE OF CALC=RELA unit=bohr 8.066485 8.066485 13.271358 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.02 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=0.33300000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.66700000 Y=0.00000000 Z=0.75000000 -2: X=0.33300000 Y=0.33300000 Z=0.25000000 -2: X=0.66700000 Y=0.66700000 Z=0.75000000 -2: X=0.00000000 Y=0.33300000 Z=0.25000000 -2: X=0.00000000 Y=0.66700000 Z=0.75000000 -2: X=0.66700000 Y=0.00000000 Z=0.25000000 -2: X=0.33300000 Y=0.00000000 Z=0.75000000 -2: X=0.66700000 Y=0.66700000 Z=0.25000000 -2: X=0.33300000 Y=0.33300000 Z=0.75000000 -2: X=0.00000000 Y=0.66700000 Z=0.25000000 -2: X=0.00000000 Y=0.33300000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.34 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000