H LATTICE,NONEQUIV.ATOMS 4 162 P-31m MODE OF CALC=RELA unit=bohr 10.705299 10.705299 10.431288 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= 2.14 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49400000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.50600000 Y=0.00000000 Z=0.75000000 -2: X=0.00000000 Y=0.49400000 Z=0.25000000 -2: X=0.00000000 Y=0.50600000 Z=0.75000000 -2: X=0.50600000 Y=0.50600000 Z=0.25000000 -2: X=0.49400000 Y=0.49400000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.14 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 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= 1.54 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16666667 Y=0.83333333 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.83333333 Y=0.16666667 Z=0.50000000 -4: X=0.16666667 Y=0.33333334 Z=0.50000000 -4: X=0.83333333 Y=0.66666666 Z=0.50000000 -4: X=0.66666666 Y=0.83333333 Z=0.50000000 -4: X=0.33333334 Y=0.16666667 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.54 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.8660254 0.5000000 0.0000000-0.5000000-0.8660254 1.0000000 0.0000000 0.0000000