H LATTICE,NONEQUIV.ATOMS 2 173 P63 MODE OF CALC=RELA unit=bohr 11.754097 11.754097 23.149145 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.36800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.63200000 Y=0.00000000 Z=0.75000000 -1: X=0.63200000 Y=0.63200000 Z=0.25000000 -1: X=0.00000000 Y=0.63200000 Z=0.75000000 -1: X=0.36800000 Y=0.00000000 Z=0.25000000 -1: X=0.36800000 Y=0.36800000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000