P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 24.434159 14.210741 11.640713 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 Mg NPT= 781 R0=.000100000 RMT= 2.49 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=0.22900000 Y=0.25000000 Z=0.50700000 MULT= 4 ISPLIT= 8 -2: X=0.77100000 Y=0.75000000 Z=0.49300000 -2: X=0.72900000 Y=0.25000000 Z=0.99300000 -2: X=0.27100000 Y=0.75000000 Z=0.00700000 Mg NPT= 781 R0=.000100000 RMT= 2.49 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=0.41000000 Y=0.25000000 Z=0.08600000 MULT= 4 ISPLIT= 8 -3: X=0.59000000 Y=0.75000000 Z=0.91400000 -3: X=0.91000000 Y=0.25000000 Z=0.41400000 -3: X=0.09000000 Y=0.75000000 Z=0.58600000 Sn NPT= 781 R0=.000010000 RMT= 2.30 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.40700000 Y=0.25000000 Z=0.72500000 MULT= 4 ISPLIT= 8 -4: X=0.59300000 Y=0.75000000 Z=0.27500000 -4: X=0.90700000 Y=0.25000000 Z=0.77500000 -4: X=0.09300000 Y=0.75000000 Z=0.22500000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.06800000 Y=0.25000000 Z=0.25800000 MULT= 4 ISPLIT= 8 -5: X=0.93200000 Y=0.75000000 Z=0.74200000 -5: X=0.56800000 Y=0.25000000 Z=0.24200000 -5: X=0.43200000 Y=0.75000000 Z=0.75800000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33200000 Y=0.01800000 Z=0.25000000 MULT= 8 ISPLIT= 8 -6: X=0.66800000 Y=0.98200000 Z=0.75000000 -6: X=0.83200000 Y=0.01800000 Z=0.25000000 -6: X=0.16800000 Y=0.98200000 Z=0.75000000 -6: X=0.16800000 Y=0.51800000 Z=0.75000000 -6: X=0.83200000 Y=0.48200000 Z=0.25000000 -6: X=0.66800000 Y=0.51800000 Z=0.75000000 -6: X=0.33200000 Y=0.48200000 Z=0.25000000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000