P LATTICE,NONEQUIV.ATOMS 24 26 Pmc21 MODE OF CALC=RELA unit=bohr 28.652028 7.498433 33.081546 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.51340000 Z=0.16911000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.48660000 Z=0.66911000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.29808000 Y=0.50692000 Z=0.11608000 MULT= 4 ISPLIT= 8 -2: X=0.70192000 Y=0.49308000 Z=0.61608000 -2: X=0.70192000 Y=0.50692000 Z=0.11608000 -2: X=0.29808000 Y=0.49308000 Z=0.61608000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50670000 Z=0.41904000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.49330000 Z=0.91904000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.20207000 Y=0.50250000 Z=0.36629000 MULT= 4 ISPLIT= 8 -4: X=0.79793000 Y=0.49750000 Z=0.86629000 -4: X=0.79793000 Y=0.50250000 Z=0.36629000 -4: X=0.20207000 Y=0.49750000 Z=0.86629000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.04559000 Z=0.34418000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.95441000 Z=0.84418000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.12309000 Y=0.03570000 Z=0.02884000 MULT= 4 ISPLIT= 8 -6: X=0.87691000 Y=0.96430000 Z=0.52884000 -6: X=0.87691000 Y=0.03570000 Z=0.02884000 -6: X=0.12309000 Y=0.96430000 Z=0.52884000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.02160000 Z=0.09406000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.97840000 Z=0.59406000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.37686000 Y=0.02760000 Z=0.27883000 MULT= 4 ISPLIT= 8 -8: X=0.62314000 Y=0.97240000 Z=0.77883000 -8: X=0.62314000 Y=0.02760000 Z=0.27883000 -8: X=0.37686000 Y=0.97240000 Z=0.77883000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.49930000 Z=0.33650000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.50070000 Z=0.83650000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.50000000 Y=0.48050000 Z=0.08650000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.51950000 Z=0.58650000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.00030000 Z=0.05870000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.99970000 Z=0.55870000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.50000000 Y=0.01140000 Z=0.80790000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.98860000 Z=0.30790000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.25150000 Y=0.00740000 Z=0.49960000 MULT= 4 ISPLIT= 8 -13: X=0.74850000 Y=0.99260000 Z=0.99960000 -13: X=0.74850000 Y=0.00740000 Z=0.49960000 -13: X=0.25150000 Y=0.99260000 Z=0.99960000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.24850000 Y=0.02060000 Z=0.74970000 MULT= 4 ISPLIT= 8 -14: X=0.75150000 Y=0.97940000 Z=0.24970000 -14: X=0.75150000 Y=0.02060000 Z=0.74970000 -14: X=0.24850000 Y=0.97940000 Z=0.24970000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.13040000 Y=0.49460000 Z=0.03170000 MULT= 4 ISPLIT= 8 -15: X=0.86960000 Y=0.50540000 Z=0.53170000 -15: X=0.86960000 Y=0.49460000 Z=0.03170000 -15: X=0.13040000 Y=0.50540000 Z=0.53170000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.36980000 Y=0.48110000 Z=0.28190000 MULT= 4 ISPLIT= 8 -16: X=0.63020000 Y=0.51890000 Z=0.78190000 -16: X=0.63020000 Y=0.48110000 Z=0.28190000 -16: X=0.36980000 Y=0.51890000 Z=0.78190000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.15800000 Y=0.00870000 Z=0.63990000 MULT= 4 ISPLIT= 8 -17: X=0.84200000 Y=0.99130000 Z=0.13990000 -17: X=0.84200000 Y=0.00870000 Z=0.63990000 -17: X=0.15800000 Y=0.99130000 Z=0.13990000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.34210000 Y=0.02090000 Z=0.88970000 MULT= 4 ISPLIT= 8 -18: X=0.65790000 Y=0.97910000 Z=0.38970000 -18: X=0.65790000 Y=0.02090000 Z=0.88970000 -18: X=0.34210000 Y=0.97910000 Z=0.38970000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.09040000 Y=0.00400000 Z=0.42250000 MULT= 4 ISPLIT= 8 -19: X=0.90960000 Y=0.99600000 Z=0.92250000 -19: X=0.90960000 Y=0.00400000 Z=0.42250000 -19: X=0.09040000 Y=0.99600000 Z=0.92250000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.41000000 Y=0.01390000 Z=0.67220000 MULT= 4 ISPLIT= 8 -20: X=0.59000000 Y=0.98610000 Z=0.17220000 -20: X=0.59000000 Y=0.01390000 Z=0.67220000 -20: X=0.41000000 Y=0.98610000 Z=0.17220000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.09350000 Y=0.00020000 Z=0.76230000 MULT= 4 ISPLIT= 8 -21: X=0.90650000 Y=0.99980000 Z=0.26230000 -21: X=0.90650000 Y=0.00020000 Z=0.76230000 -21: X=0.09350000 Y=0.99980000 Z=0.26230000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.40630000 Y=0.02400000 Z=0.51220000 MULT= 4 ISPLIT= 8 -22: X=0.59370000 Y=0.97600000 Z=0.01220000 -22: X=0.59370000 Y=0.02400000 Z=0.51220000 -22: X=0.40630000 Y=0.97600000 Z=0.01220000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.16670000 Y=0.00830000 Z=0.71660000 MULT= 4 ISPLIT= 8 -23: X=0.83330000 Y=0.99170000 Z=0.21660000 -23: X=0.83330000 Y=0.00830000 Z=0.71660000 -23: X=0.16670000 Y=0.99170000 Z=0.21660000 B NPT= 781 R0=.000100000 RMT= 1.17 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.33330000 Y=0.00290000 Z=0.46680000 MULT= 4 ISPLIT= 8 -24: X=0.66670000 Y=0.99710000 Z=0.96680000 -24: X=0.66670000 Y=0.00290000 Z=0.46680000 -24: X=0.33330000 Y=0.99710000 Z=0.96680000 B NPT= 781 R0=.000100000 RMT= 1.17 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000