P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.040665 8.182514 16.686282 90.000000 90.000000 90.000000 ATOM -1: X=0.23300000 Y=0.25000000 Z=0.49000000 MULT= 4 ISPLIT= 8 -1: X=0.76700000 Y=0.75000000 Z=0.51000000 -1: X=0.73300000 Y=0.25000000 Z=0.01000000 -1: X=0.26700000 Y=0.75000000 Z=0.99000000 Sn NPT= 781 R0=.000010000 RMT= 2.25 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 -2: X=0.11500000 Y=0.25000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -2: X=0.88500000 Y=0.75000000 Z=0.93000000 -2: X=0.61500000 Y=0.25000000 Z=0.43000000 -2: X=0.38500000 Y=0.75000000 Z=0.57000000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01500000 Y=0.25000000 Z=0.66400000 MULT= 4 ISPLIT= 8 -3: X=0.98500000 Y=0.75000000 Z=0.33600000 -3: X=0.51500000 Y=0.25000000 Z=0.83600000 -3: X=0.48500000 Y=0.75000000 Z=0.16400000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000