P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 27.032532 14.926947 11.958187 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= 2.00 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=0.40850000 Y=0.25000000 Z=0.12570000 MULT= 4 ISPLIT= 8 -2: X=0.59150000 Y=0.75000000 Z=0.87430000 -2: X=0.90850000 Y=0.25000000 Z=0.37430000 -2: X=0.09150000 Y=0.75000000 Z=0.62570000 Li NPT= 781 R0=.000100000 RMT= 2.00 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17770000 Y=0.00350000 Z=0.17850000 MULT= 8 ISPLIT= 8 -3: X=0.82230000 Y=0.99650000 Z=0.82150000 -3: X=0.67770000 Y=0.00350000 Z=0.32150000 -3: X=0.32230000 Y=0.99650000 Z=0.67850000 -3: X=0.32230000 Y=0.50350000 Z=0.67850000 -3: X=0.67770000 Y=0.49650000 Z=0.32150000 -3: X=0.82230000 Y=0.50350000 Z=0.82150000 -3: X=0.17770000 Y=0.49650000 Z=0.17850000 Li NPT= 781 R0=.000100000 RMT= 2.00 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 -4: X=0.09150000 Y=0.25000000 Z=0.64200000 MULT= 4 ISPLIT= 8 -4: X=0.90850000 Y=0.75000000 Z=0.35800000 -4: X=0.59150000 Y=0.25000000 Z=0.85800000 -4: X=0.40850000 Y=0.75000000 Z=0.14200000 Sn NPT= 781 R0=.000010000 RMT= 2.43 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 -5: X=0.08300000 Y=0.25000000 Z=0.26710000 MULT= 4 ISPLIT= 8 -5: X=0.91700000 Y=0.75000000 Z=0.73290000 -5: X=0.58300000 Y=0.25000000 Z=0.23290000 -5: X=0.41700000 Y=0.75000000 Z=0.76710000 S NPT= 781 R0=.000100000 RMT= 1.99 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=0.33920000 Y=0.50130000 Z=0.28350000 MULT= 8 ISPLIT= 8 -6: X=0.66080000 Y=0.49870000 Z=0.71650000 -6: X=0.83920000 Y=0.50130000 Z=0.21650000 -6: X=0.16080000 Y=0.49870000 Z=0.78350000 -6: X=0.16080000 Y=0.00130000 Z=0.78350000 -6: X=0.83920000 Y=0.99870000 Z=0.21650000 -6: X=0.66080000 Y=0.00130000 Z=0.71650000 -6: X=0.33920000 Y=0.99870000 Z=0.28350000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.43230000 Y=0.25000000 Z=0.76590000 MULT= 4 ISPLIT= 8 -7: X=0.56770000 Y=0.75000000 Z=0.23410000 -7: X=0.93230000 Y=0.25000000 Z=0.73410000 -7: X=0.06770000 Y=0.75000000 Z=0.26590000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000