H LATTICE,NONEQUIV.ATOMS 2 176 P63/m MODE OF CALC=RELA unit=bohr 14.131183 14.131183 8.266607 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38741000 Y=0.08586000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.61259000 Y=0.91414000 Z=0.75000000 -2: X=0.30155000 Y=0.38741000 Z=0.75000000 -2: X=0.69845000 Y=0.61259000 Z=0.25000000 -2: X=0.91414000 Y=0.30155000 Z=0.25000000 -2: X=0.08586000 Y=0.69845000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000