H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 8.859036 8.859036 9.798230 90.000000 90.000000120.000000 ATOM -1: X=0.53000000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.53000000 Z=0.66666666 -1: X=0.47000000 Y=0.47000000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 1.29 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.41900000 Y=0.15000000 Z=0.12033000 MULT= 6 ISPLIT= 8 -2: X=0.85000000 Y=0.26900000 Z=0.45366333 -2: X=0.15000000 Y=0.41900000 Z=0.87967000 -2: X=0.73100000 Y=0.58100000 Z=0.78699667 -2: X=0.58100000 Y=0.73100000 Z=0.21300333 -2: X=0.26900000 Y=0.85000000 Z=0.54633667 F NPT= 781 R0=.000100000 RMT= 1.58 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000