H LATTICE,NONEQUIV.ATOMS 3 143 P3 MODE OF CALC=RELA unit=bohr 12.050784 12.050784 4.522115 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.39 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03280000 Y=0.33020000 Z=0.25000000 MULT= 3 ISPLIT= 8 -2: X=0.66980000 Y=0.70260000 Z=0.25000000 -2: X=0.29740000 Y=0.96720000 Z=0.25000000 N NPT= 781 R0=.000100000 RMT= 1.39 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40550000 Y=0.22740000 Z=0.25000000 MULT= 3 ISPLIT= 8 -3: X=0.77260000 Y=0.17810000 Z=0.25000000 -3: X=0.82190000 Y=0.59450000 Z=0.25000000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000