P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 7.983526 8.479957 5.580928 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.48 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26150000 Y=0.26150000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.73850000 Y=0.73850000 Z=0.00000000 -2: X=0.23850000 Y=0.76150000 Z=0.50000000 -2: X=0.76150000 Y=0.23850000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.55 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000