P LATTICE,NONEQUIV.ATOMS 21 29 Pca21 MODE OF CALC=RELA unit=bohr 26.811623 13.901959 45.904093 90.000000 90.000000 90.000000 ATOM -1: X=0.09479000 Y=0.55902000 Z=0.18048000 MULT= 4 ISPLIT= 8 -1: X=0.90521000 Y=0.44098000 Z=0.68048000 -1: X=0.40521000 Y=0.55902000 Z=0.68048000 -1: X=0.59479000 Y=0.44098000 Z=0.18048000 Se NPT= 781 R0=.000050000 RMT= 2.19 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 -2: X=0.13218000 Y=0.06856000 Z=0.17275000 MULT= 4 ISPLIT= 8 -2: X=0.86782000 Y=0.93144000 Z=0.67275000 -2: X=0.36782000 Y=0.06856000 Z=0.67275000 -2: X=0.63218000 Y=0.93144000 Z=0.17275000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.19335000 Y=0.30534000 Z=0.29702000 MULT= 4 ISPLIT= 8 -3: X=0.80665000 Y=0.69466000 Z=0.79702000 -3: X=0.30665000 Y=0.30534000 Z=0.79702000 -3: X=0.69335000 Y=0.69466000 Z=0.29702000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.35116000 Y=0.68380000 Z=0.19376000 MULT= 4 ISPLIT= 8 -4: X=0.64884000 Y=0.31620000 Z=0.69376000 -4: X=0.14884000 Y=0.68380000 Z=0.69376000 -4: X=0.85116000 Y=0.31620000 Z=0.19376000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.43970000 Y=0.01309000 Z=0.29366000 MULT= 4 ISPLIT= 8 -5: X=0.56030000 Y=0.98691000 Z=0.79366000 -5: X=0.06030000 Y=0.01309000 Z=0.79366000 -5: X=0.93970000 Y=0.98691000 Z=0.29366000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.44424000 Y=0.53759000 Z=0.32423000 MULT= 4 ISPLIT= 8 -6: X=0.55576000 Y=0.46241000 Z=0.82423000 -6: X=0.05576000 Y=0.53759000 Z=0.82423000 -6: X=0.94424000 Y=0.46241000 Z=0.32423000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.06695000 Y=0.05644000 Z=0.41248000 MULT= 4 ISPLIT= 8 -7: X=0.93305000 Y=0.94356000 Z=0.91248000 -7: X=0.43305000 Y=0.05644000 Z=0.91248000 -7: X=0.56695000 Y=0.94356000 Z=0.41248000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.51440000 Y=0.23881000 Z=0.04275000 MULT= 4 ISPLIT= 8 -8: X=0.48560000 Y=0.76119000 Z=0.54275000 -8: X=0.98560000 Y=0.23881000 Z=0.54275000 -8: X=0.01440000 Y=0.76119000 Z=0.04275000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.81567000 Y=0.07211000 Z=0.03676000 MULT= 4 ISPLIT= 8 -9: X=0.18433000 Y=0.92789000 Z=0.53676000 -9: X=0.68433000 Y=0.07211000 Z=0.53676000 -9: X=0.31567000 Y=0.92789000 Z=0.03676000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.11392000 Y=0.56665000 Z=0.43438000 MULT= 4 ISPLIT= 8 -10: X=0.88608000 Y=0.43335000 Z=0.93438000 -10: X=0.38608000 Y=0.56665000 Z=0.93438000 -10: X=0.61392000 Y=0.43335000 Z=0.43438000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.25488000 Y=0.48762000 Z=0.06116000 MULT= 4 ISPLIT= 8 -11: X=0.74512000 Y=0.51238000 Z=0.56116000 -11: X=0.24512000 Y=0.48762000 Z=0.56116000 -11: X=0.75488000 Y=0.51238000 Z=0.06116000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.32157000 Y=0.28480000 Z=0.43035000 MULT= 4 ISPLIT= 8 -12: X=0.67843000 Y=0.71520000 Z=0.93035000 -12: X=0.17843000 Y=0.28480000 Z=0.93035000 -12: X=0.82157000 Y=0.71520000 Z=0.43035000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.08003000 Y=0.34260000 Z=0.36758000 MULT= 4 ISPLIT= 8 -13: X=0.91997000 Y=0.65740000 Z=0.86758000 -13: X=0.41997000 Y=0.34260000 Z=0.86758000 -13: X=0.58003000 Y=0.65740000 Z=0.36758000 Ge NPT= 781 R0=.000050000 RMT= 2.22 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 -14: X=0.09600000 Y=0.30180000 Z=0.22040000 MULT= 4 ISPLIT= 8 -14: X=0.90400000 Y=0.69820000 Z=0.72040000 -14: X=0.40400000 Y=0.30180000 Z=0.72040000 -14: X=0.59600000 Y=0.69820000 Z=0.22040000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.45120000 Y=0.75120000 Z=0.25571000 MULT= 4 ISPLIT= 8 -15: X=0.54880000 Y=0.24880000 Z=0.75571000 -15: X=0.04880000 Y=0.75120000 Z=0.75571000 -15: X=0.95120000 Y=0.24880000 Z=0.25571000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.39200000 Y=0.14580000 Z=0.00003000 MULT= 4 ISPLIT= 8 -16: X=0.60800000 Y=0.85420000 Z=0.50003000 -16: X=0.10800000 Y=0.14580000 Z=0.50003000 -16: X=0.89200000 Y=0.85420000 Z=0.00003000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.21090000 Y=0.37160000 Z=0.48404000 MULT= 4 ISPLIT= 8 -17: X=0.78910000 Y=0.62840000 Z=0.98404000 -17: X=0.28910000 Y=0.37160000 Z=0.98404000 -17: X=0.71090000 Y=0.62840000 Z=0.48404000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.02944000 Y=0.28890000 Z=0.06144000 MULT= 4 ISPLIT= 8 -18: X=0.97056000 Y=0.71110000 Z=0.56144000 -18: X=0.47056000 Y=0.28890000 Z=0.56144000 -18: X=0.52944000 Y=0.71110000 Z=0.06144000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.37631000 Y=0.19260000 Z=0.16199000 MULT= 4 ISPLIT= 8 -19: X=0.62369000 Y=0.80740000 Z=0.66199000 -19: X=0.12369000 Y=0.19260000 Z=0.66199000 -19: X=0.87631000 Y=0.80740000 Z=0.16199000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.67662000 Y=0.18829000 Z=0.28785000 MULT= 4 ISPLIT= 8 -20: X=0.32338000 Y=0.81171000 Z=0.78785000 -20: X=0.82338000 Y=0.18829000 Z=0.78785000 -20: X=0.17662000 Y=0.81171000 Z=0.28785000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.83376000 Y=0.19517000 Z=0.43509000 MULT= 4 ISPLIT= 8 -21: X=0.16624000 Y=0.80483000 Z=0.93509000 -21: X=0.66624000 Y=0.19517000 Z=0.93509000 -21: X=0.33376000 Y=0.80483000 Z=0.43509000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000