P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 14.480971 13.558785 33.174142 90.000000 90.000000115.857000 ATOM -1: X=0.24390000 Y=0.30850000 Z=0.06260000 MULT= 2 ISPLIT= 8 -1: X=0.75610000 Y=0.69150000 Z=0.56260000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.51310000 Y=0.08170000 Z=0.29560000 MULT= 2 ISPLIT= 8 -2: X=0.48690000 Y=0.91830000 Z=0.79560000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11700000 Y=0.31950000 Z=0.66780000 MULT= 2 ISPLIT= 8 -3: X=0.88300000 Y=0.68050000 Z=0.16780000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05700000 Y=0.18240000 Z=0.85710000 MULT= 2 ISPLIT= 8 -4: X=0.94300000 Y=0.81760000 Z=0.35710000 As NPT= 781 R0=.000050000 RMT= 2.16 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15730000 Y=0.35810000 Z=0.45050000 MULT= 2 ISPLIT= 8 -5: X=0.84270000 Y=0.64190000 Z=0.95050000 As NPT= 781 R0=.000050000 RMT= 2.16 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23740000 Y=0.81290000 Z=0.10580000 MULT= 2 ISPLIT= 8 -6: X=0.76260000 Y=0.18710000 Z=0.60580000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -7: X=0.24810000 Y=0.19790000 Z=0.54560000 MULT= 2 ISPLIT= 8 -7: X=0.75190000 Y=0.80210000 Z=0.04560000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -8: X=0.78370000 Y=0.29530000 Z=0.11860000 MULT= 2 ISPLIT= 8 -8: X=0.21630000 Y=0.70470000 Z=0.61860000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -9: X=0.99830000 Y=0.03600000 Z=0.25300000 MULT= 2 ISPLIT= 8 -9: X=0.00170000 Y=0.96400000 Z=0.75300000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -10: X=0.30100000 Y=0.71310000 Z=0.49200000 MULT= 2 ISPLIT= 8 -10: X=0.69900000 Y=0.28690000 Z=0.99200000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -11: X=0.58970000 Y=0.62540000 Z=0.35460000 MULT= 2 ISPLIT= 8 -11: X=0.41030000 Y=0.37460000 Z=0.85460000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -12: X=0.81610000 Y=0.24090000 Z=0.47670000 MULT= 2 ISPLIT= 8 -12: X=0.18390000 Y=0.75910000 Z=0.97670000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -13: X=0.01720000 Y=0.56880000 Z=0.29300000 MULT= 2 ISPLIT= 8 -13: X=0.98280000 Y=0.43120000 Z=0.79300000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -14: X=0.52850000 Y=0.59170000 Z=0.22630000 MULT= 2 ISPLIT= 8 -14: X=0.47150000 Y=0.40830000 Z=0.72630000 Se NPT= 781 R0=.000050000 RMT= 2.15 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000