H LATTICE,NONEQUIV.ATOMS 2 194 P63/mmc MODE OF CALC=RELA unit=bohr 5.771791 5.771791 14.717754 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.23 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.09058000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.90942000 -2: X=0.00000000 Y=0.00000000 Z=0.59058000 -2: X=0.00000000 Y=0.00000000 Z=0.40942000 N NPT= 781 R0=.000100000 RMT= 1.33 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000