P LATTICE,NONEQUIV.ATOMS 12 62 Pnma MODE OF CALC=RELA unit=bohr 25.154145 50.323407 16.257314 90.000000 90.000000 90.000000 ATOM -1: X=0.32980000 Y=0.25000000 Z=0.00380000 MULT= 4 ISPLIT= 8 -1: X=0.67020000 Y=0.75000000 Z=0.99620000 -1: X=0.82980000 Y=0.25000000 Z=0.49620000 -1: X=0.17020000 Y=0.75000000 Z=0.50380000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13660000 Y=0.25000000 Z=0.14560000 MULT= 4 ISPLIT= 8 -3: X=0.86340000 Y=0.75000000 Z=0.85440000 -3: X=0.63660000 Y=0.25000000 Z=0.35440000 -3: X=0.36340000 Y=0.75000000 Z=0.64560000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.02450000 Y=0.25000000 Z=0.63840000 MULT= 4 ISPLIT= 8 -4: X=0.97550000 Y=0.75000000 Z=0.36160000 -4: X=0.52450000 Y=0.25000000 Z=0.86160000 -4: X=0.47550000 Y=0.75000000 Z=0.13840000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23130000 Y=0.67130000 Z=0.29610000 MULT= 8 ISPLIT= 8 -5: X=0.76870000 Y=0.32870000 Z=0.70390000 -5: X=0.73130000 Y=0.67130000 Z=0.20390000 -5: X=0.26870000 Y=0.32870000 Z=0.79610000 -5: X=0.26870000 Y=0.17130000 Z=0.79610000 -5: X=0.73130000 Y=0.82870000 Z=0.20390000 -5: X=0.76870000 Y=0.17130000 Z=0.70390000 -5: X=0.23130000 Y=0.82870000 Z=0.29610000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39250000 Y=0.17040000 Z=0.19860000 MULT= 8 ISPLIT= 8 -6: X=0.60750000 Y=0.82960000 Z=0.80140000 -6: X=0.89250000 Y=0.17040000 Z=0.30140000 -6: X=0.10750000 Y=0.82960000 Z=0.69860000 -6: X=0.10750000 Y=0.67040000 Z=0.69860000 -6: X=0.89250000 Y=0.32960000 Z=0.30140000 -6: X=0.60750000 Y=0.67040000 Z=0.80140000 -6: X=0.39250000 Y=0.32960000 Z=0.19860000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.17120000 Y=0.56260000 Z=0.00100000 MULT= 8 ISPLIT= 8 -7: X=0.82880000 Y=0.43740000 Z=0.99900000 -7: X=0.67120000 Y=0.56260000 Z=0.49900000 -7: X=0.32880000 Y=0.43740000 Z=0.50100000 -7: X=0.32880000 Y=0.06260000 Z=0.50100000 -7: X=0.67120000 Y=0.93740000 Z=0.49900000 -7: X=0.82880000 Y=0.06260000 Z=0.99900000 -7: X=0.17120000 Y=0.93740000 Z=0.00100000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06640000 Y=0.04900000 Z=0.71930000 MULT= 8 ISPLIT= 8 -8: X=0.93360000 Y=0.95100000 Z=0.28070000 -8: X=0.56640000 Y=0.04900000 Z=0.78070000 -8: X=0.43360000 Y=0.95100000 Z=0.21930000 -8: X=0.43360000 Y=0.54900000 Z=0.21930000 -8: X=0.56640000 Y=0.45100000 Z=0.78070000 -8: X=0.93360000 Y=0.54900000 Z=0.28070000 -8: X=0.06640000 Y=0.45100000 Z=0.71930000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11500000 Y=0.06910000 Z=0.17480000 MULT= 8 ISPLIT= 8 -9: X=0.88500000 Y=0.93090000 Z=0.82520000 -9: X=0.61500000 Y=0.06910000 Z=0.32520000 -9: X=0.38500000 Y=0.93090000 Z=0.67480000 -9: X=0.38500000 Y=0.56910000 Z=0.67480000 -9: X=0.61500000 Y=0.43090000 Z=0.32520000 -9: X=0.88500000 Y=0.56910000 Z=0.82520000 -9: X=0.11500000 Y=0.43090000 Z=0.17480000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.50530000 Y=0.16060000 Z=0.57080000 MULT= 8 ISPLIT= 8 -10: X=0.49470000 Y=0.83940000 Z=0.42920000 -10: X=0.00530000 Y=0.16060000 Z=0.92920000 -10: X=0.99470000 Y=0.83940000 Z=0.07080000 -10: X=0.99470000 Y=0.66060000 Z=0.07080000 -10: X=0.00530000 Y=0.33940000 Z=0.92920000 -10: X=0.49470000 Y=0.66060000 Z=0.42920000 -10: X=0.50530000 Y=0.33940000 Z=0.57080000 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 -11: X=0.15490000 Y=0.15800000 Z=0.43680000 MULT= 8 ISPLIT= 8 -11: X=0.84510000 Y=0.84200000 Z=0.56320000 -11: X=0.65490000 Y=0.15800000 Z=0.06320000 -11: X=0.34510000 Y=0.84200000 Z=0.93680000 -11: X=0.34510000 Y=0.65800000 Z=0.93680000 -11: X=0.65490000 Y=0.34200000 Z=0.06320000 -11: X=0.84510000 Y=0.65800000 Z=0.56320000 -11: X=0.15490000 Y=0.34200000 Z=0.43680000 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 -12: X=0.17660000 Y=0.54580000 Z=0.44110000 MULT= 8 ISPLIT= 8 -12: X=0.82340000 Y=0.45420000 Z=0.55890000 -12: X=0.67660000 Y=0.54580000 Z=0.05890000 -12: X=0.32340000 Y=0.45420000 Z=0.94110000 -12: X=0.32340000 Y=0.04580000 Z=0.94110000 -12: X=0.67660000 Y=0.95420000 Z=0.05890000 -12: X=0.82340000 Y=0.04580000 Z=0.55890000 -12: X=0.17660000 Y=0.95420000 Z=0.44110000 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