P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 19.687734 11.274106 9.201454 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.80 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22620000 Y=0.25000000 Z=0.50280000 MULT= 4 ISPLIT= 8 -2: X=0.77380000 Y=0.75000000 Z=0.49720000 -2: X=0.72620000 Y=0.25000000 Z=0.99720000 -2: X=0.27380000 Y=0.75000000 Z=0.00280000 Mg NPT= 781 R0=.000100000 RMT= 1.94 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=0.40720000 Y=0.25000000 Z=0.07020000 MULT= 4 ISPLIT= 8 -3: X=0.59280000 Y=0.75000000 Z=0.92980000 -3: X=0.90720000 Y=0.25000000 Z=0.42980000 -3: X=0.09280000 Y=0.75000000 Z=0.57020000 As NPT= 781 R0=.000050000 RMT= 1.60 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.39930000 Y=0.25000000 Z=0.72620000 MULT= 4 ISPLIT= 8 -4: X=0.60070000 Y=0.75000000 Z=0.27380000 -4: X=0.89930000 Y=0.25000000 Z=0.77380000 -4: X=0.10070000 Y=0.75000000 Z=0.22620000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05110000 Y=0.25000000 Z=0.30250000 MULT= 4 ISPLIT= 8 -5: X=0.94890000 Y=0.75000000 Z=0.69750000 -5: X=0.55110000 Y=0.25000000 Z=0.19750000 -5: X=0.44890000 Y=0.75000000 Z=0.80250000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.32770000 Y=0.03390000 Z=0.21900000 MULT= 8 ISPLIT= 8 -6: X=0.67230000 Y=0.96610000 Z=0.78100000 -6: X=0.82770000 Y=0.03390000 Z=0.28100000 -6: X=0.17230000 Y=0.96610000 Z=0.71900000 -6: X=0.17230000 Y=0.53390000 Z=0.71900000 -6: X=0.82770000 Y=0.46610000 Z=0.28100000 -6: X=0.67230000 Y=0.53390000 Z=0.78100000 -6: X=0.32770000 Y=0.46610000 Z=0.21900000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000