H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 14.857027 14.857027 7.859371 90.000000 90.000000120.000000 ATOM -1: X=0.59071000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -1: X=0.40929000 Y=0.40929000 Z=0.00000000 -1: X=0.00000000 Y=0.59071000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24924000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -4: X=0.75076000 Y=0.75076000 Z=0.50000000 -4: X=0.00000000 Y=0.24924000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000