H LATTICE,NONEQUIV.ATOMS 3 180 P6222 MODE OF CALC=RELA unit=bohr 9.905377 9.905377 14.850035 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.33333333 -1: X=0.00000000 Y=0.50000000 Z=0.66666669 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15146000 Y=0.30292000 Z=0.00000000 MULT= 6 ISPLIT=15 -2: X=0.84854000 Y=0.15146000 Z=0.33333333 -2: X=0.69708000 Y=0.84854000 Z=0.66666669 -2: X=0.84854000 Y=0.69708000 Z=0.00000000 -2: X=0.15146000 Y=0.84854000 Z=0.33333333 -2: X=0.30292000 Y=0.15146000 Z=0.66666667 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.83333333 -3: X=0.00000000 Y=0.50000000 Z=0.16666669 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000