P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 25.341227 14.872145 12.150939 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= 2.38 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=0.23000000 Y=0.25000000 Z=0.50500000 MULT= 4 ISPLIT= 8 -2: X=0.77000000 Y=0.75000000 Z=0.49500000 -2: X=0.73000000 Y=0.25000000 Z=0.99500000 -2: X=0.27000000 Y=0.75000000 Z=0.00500000 Mg NPT= 781 R0=.000100000 RMT= 2.38 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=0.41100000 Y=0.25000000 Z=0.08900000 MULT= 4 ISPLIT= 8 -3: X=0.58900000 Y=0.75000000 Z=0.91100000 -3: X=0.91100000 Y=0.25000000 Z=0.41100000 -3: X=0.08900000 Y=0.75000000 Z=0.58900000 Sn NPT= 781 R0=.000010000 RMT= 2.27 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=0.72200000 MULT= 4 ISPLIT= 8 -4: X=0.59300000 Y=0.75000000 Z=0.27800000 -4: X=0.90700000 Y=0.25000000 Z=0.77800000 -4: X=0.09300000 Y=0.75000000 Z=0.22200000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.07200000 Y=0.25000000 Z=0.25300000 MULT= 4 ISPLIT= 8 -5: X=0.92800000 Y=0.75000000 Z=0.74700000 -5: X=0.57200000 Y=0.25000000 Z=0.24700000 -5: X=0.42800000 Y=0.75000000 Z=0.75300000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33100000 Y=0.01500000 Z=0.25500000 MULT= 8 ISPLIT= 8 -6: X=0.66900000 Y=0.98500000 Z=0.74500000 -6: X=0.83100000 Y=0.01500000 Z=0.24500000 -6: X=0.16900000 Y=0.98500000 Z=0.75500000 -6: X=0.16900000 Y=0.51500000 Z=0.75500000 -6: X=0.83100000 Y=0.48500000 Z=0.24500000 -6: X=0.66900000 Y=0.51500000 Z=0.74500000 -6: X=0.33100000 Y=0.48500000 Z=0.25500000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000