P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 20.276761 16.083459 10.232489 90.000000 90.000000111.753000 ATOM -1: X=0.19836000 Y=0.18322000 Z=0.06158000 MULT= 2 ISPLIT= 8 -1: X=0.80164000 Y=0.81678000 Z=0.56158000 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=0.51681000 Y=0.30391000 Z=0.51954000 MULT= 2 ISPLIT= 8 -2: X=0.48319000 Y=0.69609000 Z=0.01954000 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=0.06659000 Y=0.65900000 Z=0.01630000 MULT= 2 ISPLIT= 8 -3: X=0.93341000 Y=0.34100000 Z=0.51630000 Nb NPT= 781 R0=.000010000 RMT= 1.75 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.79816000 Y=0.11651000 Z=0.01770000 MULT= 2 ISPLIT= 8 -4: X=0.20184000 Y=0.88349000 Z=0.51770000 Se NPT= 781 R0=.000050000 RMT= 1.64 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=0.27353000 Y=0.48524000 Z=0.51060000 MULT= 2 ISPLIT= 8 -5: X=0.72647000 Y=0.51476000 Z=0.01060000 Se NPT= 781 R0=.000050000 RMT= 1.64 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=0.45280000 Y=0.13390000 Z=0.99620000 MULT= 2 ISPLIT= 8 -6: X=0.54720000 Y=0.86610000 Z=0.49620000 Cl NPT= 781 R0=.000100000 RMT= 2.46 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=0.07070000 Y=0.82600000 Z=0.30390000 MULT= 2 ISPLIT= 8 -7: X=0.92930000 Y=0.17400000 Z=0.80390000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.88460000 Y=0.12360000 Z=0.28690000 MULT= 2 ISPLIT= 8 -8: X=0.11540000 Y=0.87640000 Z=0.78690000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.26700000 Y=0.09140000 Z=0.46590000 MULT= 2 ISPLIT= 8 -9: X=0.73300000 Y=0.90860000 Z=0.96590000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.36820000 Y=0.44000000 Z=0.28720000 MULT= 2 ISPLIT= 8 -10: X=0.63180000 Y=0.56000000 Z=0.78720000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.66420000 Y=0.57910000 Z=0.26260000 MULT= 2 ISPLIT= 8 -11: X=0.33580000 Y=0.42090000 Z=0.76260000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.12910000 Y=0.31940000 Z=0.44910000 MULT= 2 ISPLIT= 8 -12: X=0.87090000 Y=0.68060000 Z=0.94910000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.03670000 Y=0.53210000 Z=0.70910000 MULT= 2 ISPLIT= 8 -13: X=0.96330000 Y=0.46790000 Z=0.20910000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.23220000 Y=0.67190000 Z=0.07800000 MULT= 2 ISPLIT= 8 -14: X=0.76780000 Y=0.32810000 Z=0.57800000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000