H LATTICE,NONEQUIV.ATOMS 4 164 P-3m1 MODE OF CALC=RELA unit=bohr 10.809233 10.809233 10.582466 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.10 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.48900000 Y=0.51100000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.51100000 Y=0.48900000 Z=0.75000000 -2: X=0.48900000 Y=0.97800000 Z=0.25000000 -2: X=0.51100000 Y=0.02200000 Z=0.75000000 -2: X=0.02200000 Y=0.51100000 Z=0.25000000 -2: X=0.97800000 Y=0.48900000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.10 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.55 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 -4: X=0.16666667 Y=0.83333333 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.83333333 Y=0.16666667 Z=0.00000000 -4: X=0.16666667 Y=0.33333334 Z=0.00000000 -4: X=0.83333333 Y=0.66666666 Z=0.00000000 -4: X=0.66666666 Y=0.83333333 Z=0.00000000 -4: X=0.33333334 Y=0.16666667 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.55 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000