P LATTICE,NONEQUIV.ATOMS 2 137 P42/nmc MODE OF CALC=RELA unit=bohr 8.235615 8.235615 23.255726 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.10856000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.89144000 -2: X=0.25000000 Y=0.25000000 Z=0.60856000 -2: X=0.75000000 Y=0.75000000 Z=0.39144000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000