H LATTICE,NONEQUIV.ATOMS 6 193 P63/mcm MODE OF CALC=RELA unit=bohr 11.858031 11.858031 37.734051 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35630000 Y=0.00000000 Z=0.15586000 MULT=12 ISPLIT=15 -2: X=0.64370000 Y=0.00000000 Z=0.84414000 -2: X=0.35630000 Y=0.35630000 Z=0.65586000 -2: X=0.64370000 Y=0.64370000 Z=0.34414000 -2: X=0.00000000 Y=0.35630000 Z=0.15586000 -2: X=0.00000000 Y=0.64370000 Z=0.84414000 -2: X=0.64370000 Y=0.00000000 Z=0.65586000 -2: X=0.35630000 Y=0.00000000 Z=0.34414000 -2: X=0.64370000 Y=0.64370000 Z=0.15586000 -2: X=0.35630000 Y=0.35630000 Z=0.84414000 -2: X=0.00000000 Y=0.64370000 Z=0.65586000 -2: X=0.00000000 Y=0.35630000 Z=0.34414000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 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=0.25000000 Y=0.00000000 Z=0.65440000 MULT=12 ISPLIT=15 -3: X=0.75000000 Y=0.00000000 Z=0.34560000 -3: X=0.25000000 Y=0.25000000 Z=0.15440000 -3: X=0.75000000 Y=0.75000000 Z=0.84560000 -3: X=0.00000000 Y=0.25000000 Z=0.65440000 -3: X=0.00000000 Y=0.75000000 Z=0.34560000 -3: X=0.75000000 Y=0.00000000 Z=0.15440000 -3: X=0.25000000 Y=0.00000000 Z=0.84560000 -3: X=0.75000000 Y=0.75000000 Z=0.65440000 -3: X=0.25000000 Y=0.25000000 Z=0.34560000 -3: X=0.00000000 Y=0.75000000 Z=0.15440000 -3: X=0.00000000 Y=0.25000000 Z=0.84560000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39900000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -4: X=0.60100000 Y=0.00000000 Z=0.75000000 -4: X=0.39900000 Y=0.39900000 Z=0.75000000 -4: X=0.60100000 Y=0.60100000 Z=0.25000000 -4: X=0.00000000 Y=0.39900000 Z=0.25000000 -4: X=0.00000000 Y=0.60100000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.39000000 Y=0.00000000 Z=0.05360000 MULT=12 ISPLIT=15 -5: X=0.61000000 Y=0.00000000 Z=0.94640000 -5: X=0.39000000 Y=0.39000000 Z=0.55360000 -5: X=0.61000000 Y=0.61000000 Z=0.44640000 -5: X=0.00000000 Y=0.39000000 Z=0.05360000 -5: X=0.00000000 Y=0.61000000 Z=0.94640000 -5: X=0.61000000 Y=0.00000000 Z=0.55360000 -5: X=0.39000000 Y=0.00000000 Z=0.44640000 -5: X=0.61000000 Y=0.61000000 Z=0.05360000 -5: X=0.39000000 Y=0.39000000 Z=0.94640000 -5: X=0.00000000 Y=0.61000000 Z=0.55360000 -5: X=0.00000000 Y=0.39000000 Z=0.44640000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.14200000 MULT= 8 ISPLIT=15 -6: X=0.66666667 Y=0.33333333 Z=0.85800000 -6: X=0.66666666 Y=0.33333333 Z=0.64200000 -6: X=0.33333334 Y=0.66666667 Z=0.35800000 -6: X=0.66666667 Y=0.33333333 Z=0.14200000 -6: X=0.33333333 Y=0.66666667 Z=0.85800000 -6: X=0.33333334 Y=0.66666667 Z=0.64200000 -6: X=0.66666666 Y=0.33333333 Z=0.35800000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000