P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 11.218359 35.606220 11.241981 90.000000 90.000000 90.000000 ATOM -1: X=0.25300000 Y=0.07360000 Z=0.50200000 MULT= 8 ISPLIT= 8 -1: X=0.74700000 Y=0.92640000 Z=0.49800000 -1: X=0.75300000 Y=0.07360000 Z=0.99800000 -1: X=0.24700000 Y=0.92640000 Z=0.00200000 -1: X=0.24700000 Y=0.57360000 Z=0.00200000 -1: X=0.75300000 Y=0.42640000 Z=0.99800000 -1: X=0.74700000 Y=0.57360000 Z=0.49800000 -1: X=0.25300000 Y=0.42640000 Z=0.50200000 Sr NPT= 781 R0=.000010000 RMT= 2.18 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16500000 Y=0.25000000 Z=0.05300000 MULT= 4 ISPLIT= 8 -2: X=0.83500000 Y=0.75000000 Z=0.94700000 -2: X=0.66500000 Y=0.25000000 Z=0.44700000 -2: X=0.33500000 Y=0.75000000 Z=0.55300000 Sn NPT= 781 R0=.000010000 RMT= 2.33 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 -3: X=0.25500000 Y=0.25000000 Z=0.50100000 MULT= 4 ISPLIT= 8 -3: X=0.74500000 Y=0.75000000 Z=0.49900000 -3: X=0.75500000 Y=0.25000000 Z=0.99900000 -3: X=0.24500000 Y=0.75000000 Z=0.00100000 S NPT= 781 R0=.000100000 RMT= 1.91 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 -4: X=0.24600000 Y=0.13380000 Z=0.00600000 MULT= 8 ISPLIT= 8 -4: X=0.75400000 Y=0.86620000 Z=0.99400000 -4: X=0.74600000 Y=0.13380000 Z=0.49400000 -4: X=0.25400000 Y=0.86620000 Z=0.50600000 -4: X=0.25400000 Y=0.63380000 Z=0.50600000 -4: X=0.74600000 Y=0.36620000 Z=0.49400000 -4: X=0.75400000 Y=0.63380000 Z=0.99400000 -4: X=0.24600000 Y=0.36620000 Z=0.00600000 S NPT= 781 R0=.000100000 RMT= 1.91 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 -5: X=0.02700000 Y=0.00300000 Z=0.23200000 MULT= 8 ISPLIT= 8 -5: X=0.97300000 Y=0.99700000 Z=0.76800000 -5: X=0.52700000 Y=0.00300000 Z=0.26800000 -5: X=0.47300000 Y=0.99700000 Z=0.73200000 -5: X=0.47300000 Y=0.50300000 Z=0.73200000 -5: X=0.52700000 Y=0.49700000 Z=0.26800000 -5: X=0.97300000 Y=0.50300000 Z=0.76800000 -5: X=0.02700000 Y=0.49700000 Z=0.23200000 F NPT= 781 R0=.000100000 RMT= 2.29 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000