P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.752207 8.724866 16.627700 90.000000 90.000000 90.000000 ATOM -1: X=0.21900000 Y=0.25000000 Z=0.37700000 MULT= 4 ISPLIT= 8 -1: X=0.78100000 Y=0.75000000 Z=0.62300000 -1: X=0.71900000 Y=0.25000000 Z=0.12300000 -1: X=0.28100000 Y=0.75000000 Z=0.87700000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.18400000 Y=0.25000000 Z=0.05500000 MULT= 4 ISPLIT= 8 -2: X=0.81600000 Y=0.75000000 Z=0.94500000 -2: X=0.68400000 Y=0.25000000 Z=0.44500000 -2: X=0.31600000 Y=0.75000000 Z=0.55500000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.05800000 Y=0.25000000 Z=0.71200000 MULT= 4 ISPLIT= 8 -3: X=0.94200000 Y=0.75000000 Z=0.28800000 -3: X=0.55800000 Y=0.25000000 Z=0.78800000 -3: X=0.44200000 Y=0.75000000 Z=0.21200000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000