P LATTICE,NONEQUIV.ATOMS 7 61 Pbca MODE OF CALC=RELA unit=bohr 13.477149 36.229829 21.722402 90.000000 90.000000 90.000000 ATOM -1: X=0.32991000 Y=0.30176000 Z=0.24489000 MULT= 8 ISPLIT=15 -1: X=0.67009000 Y=0.69824000 Z=0.75511000 -1: X=0.82991000 Y=0.30176000 Z=0.25511000 -1: X=0.17009000 Y=0.69824000 Z=0.74489000 -1: X=0.17009000 Y=0.80176000 Z=0.24489000 -1: X=0.82991000 Y=0.19824000 Z=0.75511000 -1: X=0.67009000 Y=0.80176000 Z=0.25511000 -1: X=0.32991000 Y=0.19824000 Z=0.74489000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27229000 Y=0.06592000 Z=0.39395000 MULT= 8 ISPLIT=15 -2: X=0.72771000 Y=0.93408000 Z=0.60605000 -2: X=0.77229000 Y=0.06592000 Z=0.10605000 -2: X=0.22771000 Y=0.93408000 Z=0.89395000 -2: X=0.22771000 Y=0.56592000 Z=0.39395000 -2: X=0.77229000 Y=0.43408000 Z=0.60605000 -2: X=0.72771000 Y=0.56592000 Z=0.10605000 -2: X=0.27229000 Y=0.43408000 Z=0.89395000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28399000 Y=0.11322000 Z=0.05564000 MULT= 8 ISPLIT=15 -3: X=0.71601000 Y=0.88678000 Z=0.94436000 -3: X=0.78399000 Y=0.11322000 Z=0.44436000 -3: X=0.21601000 Y=0.88678000 Z=0.55564000 -3: X=0.21601000 Y=0.61322000 Z=0.05564000 -3: X=0.78399000 Y=0.38678000 Z=0.94436000 -3: X=0.71601000 Y=0.61322000 Z=0.44436000 -3: X=0.28399000 Y=0.38678000 Z=0.55564000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09226000 Y=0.15981000 Z=0.20290000 MULT= 8 ISPLIT=15 -4: X=0.90774000 Y=0.84019000 Z=0.79710000 -4: X=0.59226000 Y=0.15981000 Z=0.29710000 -4: X=0.40774000 Y=0.84019000 Z=0.70290000 -4: X=0.40774000 Y=0.65981000 Z=0.20290000 -4: X=0.59226000 Y=0.34019000 Z=0.79710000 -4: X=0.90774000 Y=0.65981000 Z=0.29710000 -4: X=0.09226000 Y=0.34019000 Z=0.70290000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.07222000 Y=0.41581000 Z=0.40596000 MULT= 8 ISPLIT=15 -5: X=0.92778000 Y=0.58419000 Z=0.59404000 -5: X=0.57222000 Y=0.41581000 Z=0.09404000 -5: X=0.42778000 Y=0.58419000 Z=0.90596000 -5: X=0.42778000 Y=0.91581000 Z=0.40596000 -5: X=0.57222000 Y=0.08419000 Z=0.59404000 -5: X=0.92778000 Y=0.91581000 Z=0.09404000 -5: X=0.07222000 Y=0.08419000 Z=0.90596000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.37610000 Y=0.00479000 Z=0.14038000 MULT= 8 ISPLIT=15 -6: X=0.62390000 Y=0.99521000 Z=0.85962000 -6: X=0.87610000 Y=0.00479000 Z=0.35962000 -6: X=0.12390000 Y=0.99521000 Z=0.64038000 -6: X=0.12390000 Y=0.50479000 Z=0.14038000 -6: X=0.87610000 Y=0.49521000 Z=0.85962000 -6: X=0.62390000 Y=0.50479000 Z=0.35962000 -6: X=0.37610000 Y=0.49521000 Z=0.64038000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.03259000 Y=0.31549000 Z=0.00202000 MULT= 8 ISPLIT=15 -7: X=0.96741000 Y=0.68451000 Z=0.99798000 -7: X=0.53259000 Y=0.31549000 Z=0.49798000 -7: X=0.46741000 Y=0.68451000 Z=0.50202000 -7: X=0.46741000 Y=0.81549000 Z=0.00202000 -7: X=0.53259000 Y=0.18451000 Z=0.99798000 -7: X=0.96741000 Y=0.81549000 Z=0.49798000 -7: X=0.03259000 Y=0.18451000 Z=0.50202000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000