H LATTICE,NONEQUIV.ATOMS 4 194 P63/mmc MODE OF CALC=RELA unit=bohr 9.843017 9.843017 12.288889 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.29 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.29 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.06 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20180000 Y=0.40360000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.79820000 Y=0.59640000 Z=0.75000000 -4: X=0.79820000 Y=0.20180000 Z=0.75000000 -4: X=0.20180000 Y=0.79820000 Z=0.25000000 -4: X=0.40360000 Y=0.20180000 Z=0.75000000 -4: X=0.59640000 Y=0.79820000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.17 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000