P LATTICE,NONEQUIV.ATOMS 20 4 P21 MODE OF CALC=RELA unit=bohr 22.815608 13.017945 25.500342 90.000000 90.000000 94.927000 ATOM -1: X=0.38240000 Y=0.73206000 Z=0.36010000 MULT= 2 ISPLIT= 8 -1: X=0.61760000 Y=0.26794000 Z=0.86010000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11955000 Y=0.25347000 Z=0.21683000 MULT= 2 ISPLIT= 8 -2: X=0.88045000 Y=0.74653000 Z=0.71683000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22959000 Y=0.28665000 Z=0.62685000 MULT= 2 ISPLIT= 8 -3: X=0.77041000 Y=0.71335000 Z=0.12685000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.74075000 Y=0.24603000 Z=0.45573000 MULT= 2 ISPLIT= 8 -4: X=0.25925000 Y=0.75397000 Z=0.95573000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.54616000 Y=0.19020000 Z=0.15553000 MULT= 2 ISPLIT= 8 -5: X=0.45384000 Y=0.80980000 Z=0.65553000 Sc NPT= 781 R0=.000050000 RMT= 2.38 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04371000 Y=0.20810000 Z=0.92201000 MULT= 2 ISPLIT= 8 -6: X=0.95629000 Y=0.79190000 Z=0.42201000 Sc NPT= 781 R0=.000050000 RMT= 2.38 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.14030000 Y=0.87480000 Z=0.35600000 MULT= 2 ISPLIT= 8 -7: X=0.85970000 Y=0.12520000 Z=0.85600000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -8: X=0.39430000 Y=0.07100000 Z=0.76850000 MULT= 2 ISPLIT= 8 -8: X=0.60570000 Y=0.92900000 Z=0.26850000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -9: X=0.49480000 Y=0.04140000 Z=0.51500000 MULT= 2 ISPLIT= 8 -9: X=0.50520000 Y=0.95860000 Z=0.01500000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -10: X=0.01840000 Y=0.94770000 Z=0.05280000 MULT= 2 ISPLIT= 8 -10: X=0.98160000 Y=0.05230000 Z=0.55280000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -11: X=0.36060000 Y=0.11620000 Z=0.22260000 MULT= 2 ISPLIT= 8 -11: X=0.63940000 Y=0.88380000 Z=0.72260000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -12: X=0.89150000 Y=0.02830000 Z=0.29800000 MULT= 2 ISPLIT= 8 -12: X=0.10850000 Y=0.97170000 Z=0.79800000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -13: X=0.26700000 Y=0.62140000 Z=0.16660000 MULT= 2 ISPLIT= 8 -13: X=0.73300000 Y=0.37860000 Z=0.66660000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -14: X=0.00380000 Y=0.45790000 Z=0.04240000 MULT= 2 ISPLIT= 8 -14: X=0.99620000 Y=0.54210000 Z=0.54240000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -15: X=0.23960000 Y=0.24180000 Z=0.98190000 MULT= 2 ISPLIT= 8 -15: X=0.76040000 Y=0.75820000 Z=0.48190000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -16: X=0.08820000 Y=0.47370000 Z=0.79830000 MULT= 2 ISPLIT= 8 -16: X=0.91180000 Y=0.52630000 Z=0.29830000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -17: X=0.73980000 Y=0.21310000 Z=0.09370000 MULT= 2 ISPLIT= 8 -17: X=0.26020000 Y=0.78690000 Z=0.59370000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -18: X=0.51790000 Y=0.46920000 Z=0.05020000 MULT= 2 ISPLIT= 8 -18: X=0.48210000 Y=0.53080000 Z=0.55020000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -19: X=0.23090000 Y=0.37100000 Z=0.41220000 MULT= 2 ISPLIT= 8 -19: X=0.76910000 Y=0.62900000 Z=0.91220000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -20: X=0.59740000 Y=0.43240000 Z=0.29140000 MULT= 2 ISPLIT= 8 -20: X=0.40260000 Y=0.56760000 Z=0.79140000 Cl NPT= 781 R0=.000100000 RMT= 2.16 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000