H LATTICE,NONEQUIV.ATOMS 3 191 P6/mmm MODE OF CALC=RELA unit=bohr 9.894606 9.894606 5.533118 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.17 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=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 2.17 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 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.78 Z: 7.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000