P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.767454 23.911461 34.723151 90.000000 90.000000 90.000000 ATOM -1: X=0.01503000 Y=0.00125000 Z=0.15306000 MULT= 4 ISPLIT= 8 -1: X=0.48497000 Y=0.99875000 Z=0.65306000 -1: X=0.51503000 Y=0.49875000 Z=0.84694000 -1: X=0.98497000 Y=0.50125000 Z=0.34694000 Zn NPT= 781 R0=.000050000 RMT= 2.37 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49006000 Y=0.11894000 Z=0.04482000 MULT= 4 ISPLIT= 8 -2: X=0.00994000 Y=0.88106000 Z=0.54482000 -2: X=0.99006000 Y=0.38106000 Z=0.95518000 -2: X=0.50994000 Y=0.61894000 Z=0.45518000 Se NPT= 781 R0=.000050000 RMT= 2.25 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 -3: X=0.03766000 Y=0.12229000 Z=0.04733000 MULT= 4 ISPLIT= 8 -3: X=0.46234000 Y=0.87771000 Z=0.54733000 -3: X=0.53766000 Y=0.37771000 Z=0.95267000 -3: X=0.96234000 Y=0.62229000 Z=0.45267000 Se NPT= 781 R0=.000050000 RMT= 2.25 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 -4: X=0.23206000 Y=0.38001000 Z=0.34393000 MULT= 4 ISPLIT= 8 -4: X=0.26794000 Y=0.61999000 Z=0.84393000 -4: X=0.73206000 Y=0.11999000 Z=0.65607000 -4: X=0.76794000 Y=0.88001000 Z=0.15607000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.25177000 Y=0.13129000 Z=0.64834000 MULT= 4 ISPLIT= 8 -5: X=0.24823000 Y=0.86871000 Z=0.14834000 -5: X=0.75177000 Y=0.36871000 Z=0.35166000 -5: X=0.74823000 Y=0.63129000 Z=0.85166000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.48754000 Y=0.11465000 Z=0.25950000 MULT= 4 ISPLIT= 8 -6: X=0.01246000 Y=0.88535000 Z=0.75950000 -6: X=0.98754000 Y=0.38535000 Z=0.74050000 -6: X=0.51246000 Y=0.61465000 Z=0.24050000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.03273000 Y=0.11065000 Z=0.26443000 MULT= 4 ISPLIT= 8 -7: X=0.46727000 Y=0.88935000 Z=0.76443000 -7: X=0.53273000 Y=0.38935000 Z=0.73557000 -7: X=0.96727000 Y=0.61065000 Z=0.23557000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.25778000 Y=0.62452000 Z=0.05081000 MULT= 4 ISPLIT= 8 -8: X=0.24222000 Y=0.37548000 Z=0.55081000 -8: X=0.75778000 Y=0.87548000 Z=0.94919000 -8: X=0.74222000 Y=0.12452000 Z=0.44919000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.26010000 Y=0.35705000 Z=0.14454000 MULT= 4 ISPLIT= 8 -9: X=0.23990000 Y=0.64295000 Z=0.64454000 -9: X=0.76010000 Y=0.14295000 Z=0.85546000 -9: X=0.73990000 Y=0.85705000 Z=0.35546000 Se NPT= 781 R0=.000050000 RMT= 2.25 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=0.23853000 Y=0.55165000 Z=0.18139000 MULT= 4 ISPLIT= 8 -10: X=0.26147000 Y=0.44835000 Z=0.68139000 -10: X=0.73853000 Y=0.94835000 Z=0.81861000 -10: X=0.76147000 Y=0.05165000 Z=0.31861000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -11: X=0.27150000 Y=0.42981000 Z=0.01489000 MULT= 4 ISPLIT= 8 -11: X=0.22850000 Y=0.57019000 Z=0.51489000 -11: X=0.77150000 Y=0.07019000 Z=0.98511000 -11: X=0.72850000 Y=0.92981000 Z=0.48511000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -12: X=0.49822000 Y=0.48665000 Z=0.34916000 MULT= 4 ISPLIT= 8 -12: X=0.00178000 Y=0.51335000 Z=0.84916000 -12: X=0.99822000 Y=0.01335000 Z=0.65084000 -12: X=0.50178000 Y=0.98665000 Z=0.15084000 Sn NPT= 781 R0=.000010000 RMT= 2.37 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 -13: X=0.25110000 Y=0.12850000 Z=0.44658000 MULT= 4 ISPLIT= 8 -13: X=0.24890000 Y=0.87150000 Z=0.94658000 -13: X=0.75110000 Y=0.37150000 Z=0.55342000 -13: X=0.74890000 Y=0.62850000 Z=0.05342000 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 -14: X=0.76919000 Y=0.31815000 Z=0.15614000 MULT= 4 ISPLIT= 8 -14: X=0.73081000 Y=0.68185000 Z=0.65614000 -14: X=0.26919000 Y=0.18185000 Z=0.84386000 -14: X=0.23081000 Y=0.81815000 Z=0.34386000 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