P LATTICE,NONEQUIV.ATOMS 2 123 P4/mmm MODE OF CALC=RELA unit=bohr 8.857146 8.857146 5.504772 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000