H LATTICE,NONEQUIV.ATOMS 4 193 P63/mcm MODE OF CALC=RELA unit=bohr 17.267939 17.267939 11.510133 90.000000 90.000000120.000000 ATOM -1: X=0.61937000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -1: X=0.38063000 Y=0.00000000 Z=0.75000000 -1: X=0.61937000 Y=0.61937000 Z=0.75000000 -1: X=0.38063000 Y=0.38063000 Z=0.25000000 -1: X=0.00000000 Y=0.61937000 Z=0.25000000 -1: X=0.00000000 Y=0.38063000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 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=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26816000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.73184000 Y=0.00000000 Z=0.75000000 -3: X=0.26816000 Y=0.26816000 Z=0.75000000 -3: X=0.73184000 Y=0.73184000 Z=0.25000000 -3: X=0.00000000 Y=0.26816000 Z=0.25000000 -3: X=0.00000000 Y=0.73184000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.66666667 Y=0.33333333 Z=0.00000000 -4: X=0.66666666 Y=0.33333333 Z=0.50000000 -4: X=0.33333334 Y=0.66666667 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000