P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 20.251628 15.658838 10.163136 90.000000 90.000000111.191000 ATOM -1: X=0.18741000 Y=0.16867000 Z=0.05974000 MULT= 2 ISPLIT= 8 -1: X=0.81259000 Y=0.83133000 Z=0.55974000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50628000 Y=0.29011000 Z=0.51831000 MULT= 2 ISPLIT= 8 -2: X=0.49372000 Y=0.70989000 Z=0.01831000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04320000 Y=0.65290000 Z=0.02360000 MULT= 2 ISPLIT= 8 -3: X=0.95680000 Y=0.34710000 Z=0.52360000 Ti NPT= 781 R0=.000050000 RMT= 1.75 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.80839000 Y=0.12565000 Z=0.02440000 MULT= 2 ISPLIT= 8 -4: X=0.19161000 Y=0.87435000 Z=0.52440000 Se NPT= 781 R0=.000050000 RMT= 1.66 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27836000 Y=0.49099000 Z=0.51490000 MULT= 2 ISPLIT= 8 -5: X=0.72164000 Y=0.50901000 Z=0.01490000 Se NPT= 781 R0=.000050000 RMT= 1.66 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.45060000 Y=0.12190000 Z=0.99890000 MULT= 2 ISPLIT= 8 -6: X=0.54940000 Y=0.87810000 Z=0.49890000 Cl NPT= 781 R0=.000100000 RMT= 2.45 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06950000 Y=0.83350000 Z=0.29970000 MULT= 2 ISPLIT= 8 -7: X=0.93050000 Y=0.16650000 Z=0.79970000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.89650000 Y=0.12320000 Z=0.28790000 MULT= 2 ISPLIT= 8 -8: X=0.10350000 Y=0.87680000 Z=0.78790000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.26670000 Y=0.08800000 Z=0.47120000 MULT= 2 ISPLIT= 8 -9: X=0.73330000 Y=0.91200000 Z=0.97120000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.37000000 Y=0.44090000 Z=0.28900000 MULT= 2 ISPLIT= 8 -10: X=0.63000000 Y=0.55910000 Z=0.78900000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.66210000 Y=0.57860000 Z=0.26600000 MULT= 2 ISPLIT= 8 -11: X=0.33790000 Y=0.42140000 Z=0.76600000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.13140000 Y=0.32390000 Z=0.45500000 MULT= 2 ISPLIT= 8 -12: X=0.86860000 Y=0.67610000 Z=0.95500000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.03250000 Y=0.52740000 Z=0.72050000 MULT= 2 ISPLIT= 8 -13: X=0.96750000 Y=0.47260000 Z=0.22050000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.22410000 Y=0.67800000 Z=0.06800000 MULT= 2 ISPLIT= 8 -14: X=0.77590000 Y=0.32200000 Z=0.56800000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000