P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 23.060139 7.381459 26.985478 90.000000 90.000000 90.000000 ATOM -1: X=0.55100000 Y=0.25000000 Z=0.61200000 MULT= 4 ISPLIT= 8 -1: X=0.44900000 Y=0.75000000 Z=0.38800000 -1: X=0.05100000 Y=0.25000000 Z=0.88800000 -1: X=0.94900000 Y=0.75000000 Z=0.11200000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08400000 Y=0.25000000 Z=0.40500000 MULT= 4 ISPLIT= 8 -2: X=0.91600000 Y=0.75000000 Z=0.59500000 -2: X=0.58400000 Y=0.25000000 Z=0.09500000 -2: X=0.41600000 Y=0.75000000 Z=0.90500000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24040000 Y=0.25000000 Z=0.67560000 MULT= 4 ISPLIT= 8 -3: X=0.75960000 Y=0.75000000 Z=0.32440000 -3: X=0.74040000 Y=0.25000000 Z=0.82440000 -3: X=0.25960000 Y=0.75000000 Z=0.17560000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29810000 Y=0.25000000 Z=0.34520000 MULT= 4 ISPLIT= 8 -4: X=0.70190000 Y=0.75000000 Z=0.65480000 -4: X=0.79810000 Y=0.25000000 Z=0.15480000 -4: X=0.20190000 Y=0.75000000 Z=0.84520000 Se NPT= 781 R0=.000050000 RMT= 2.50000 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=0.37640000 Y=0.25000000 Z=0.02880000 MULT= 4 ISPLIT= 8 -5: X=0.62360000 Y=0.75000000 Z=0.97120000 -5: X=0.87640000 Y=0.25000000 Z=0.47120000 -5: X=0.12360000 Y=0.75000000 Z=0.52880000 Se NPT= 781 R0=.000050000 RMT= 2.50000 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=0.46700000 Y=0.25000000 Z=0.78560000 MULT= 4 ISPLIT= 8 -6: X=0.53300000 Y=0.75000000 Z=0.21440000 -6: X=0.96700000 Y=0.25000000 Z=0.71440000 -6: X=0.03300000 Y=0.75000000 Z=0.28560000 Se NPT= 781 R0=.000050000 RMT= 2.50000 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 -7: X=0.09080000 Y=0.25000000 Z=0.07280000 MULT= 4 ISPLIT= 8 -7: X=0.90920000 Y=0.75000000 Z=0.92720000 -7: X=0.59080000 Y=0.25000000 Z=0.42720000 -7: X=0.40920000 Y=0.75000000 Z=0.57280000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000