P LATTICE,NONEQUIV.ATOMS 28 31 Pmn21 MODE OF CALC=RELA unit=bohr 34.743182 14.908049 19.966846 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.87410000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.12590000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.09951000 Z=0.32203000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.90049000 Z=0.82203000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.15416000 Y=0.09220000 Z=0.84746000 MULT= 4 ISPLIT= 8 -3: X=0.34584000 Y=0.90780000 Z=0.34746000 -3: X=0.84584000 Y=0.09220000 Z=0.84746000 -3: X=0.65416000 Y=0.90780000 Z=0.34746000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.44016000 Z=0.68403000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.55984000 Z=0.18403000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.16659000 Y=0.46243000 Z=0.17784000 MULT= 4 ISPLIT= 8 -5: X=0.33341000 Y=0.53757000 Z=0.67784000 -5: X=0.83341000 Y=0.46243000 Z=0.17784000 -5: X=0.66659000 Y=0.53757000 Z=0.67784000 Mo NPT= 781 R0=.000010000 RMT= 1.65 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.29040000 Z=0.01410000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.70960000 Z=0.51410000 Mg NPT= 781 R0=.000100000 RMT= 1.91 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.62400000 Z=0.27360000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.37600000 Z=0.77360000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -8: X=0.00000000 Y=0.90090000 Z=0.61970000 MULT= 2 ISPLIT= 8 -8: X=0.50000000 Y=0.09910000 Z=0.11970000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -9: X=0.35770000 Y=0.37940000 Z=0.36360000 MULT= 4 ISPLIT= 8 -9: X=0.14230000 Y=0.62060000 Z=0.86360000 -9: X=0.64230000 Y=0.37940000 Z=0.36360000 -9: X=0.85770000 Y=0.62060000 Z=0.86360000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -10: X=0.31990000 Y=0.05670000 Z=0.69330000 MULT= 4 ISPLIT= 8 -10: X=0.18010000 Y=0.94330000 Z=0.19330000 -10: X=0.68010000 Y=0.05670000 Z=0.69330000 -10: X=0.81990000 Y=0.94330000 Z=0.19330000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -11: X=0.31700000 Y=0.25780000 Z=0.02110000 MULT= 4 ISPLIT= 8 -11: X=0.18300000 Y=0.74220000 Z=0.52110000 -11: X=0.68300000 Y=0.25780000 Z=0.02110000 -11: X=0.81700000 Y=0.74220000 Z=0.52110000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -12: X=0.15440000 Y=0.26570000 Z=0.50630000 MULT= 4 ISPLIT= 8 -12: X=0.34560000 Y=0.73430000 Z=0.00630000 -12: X=0.84560000 Y=0.26570000 Z=0.50630000 -12: X=0.65440000 Y=0.73430000 Z=0.00630000 K NPT= 781 R0=.000050000 RMT= 2.42 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 -13: X=0.00000000 Y=0.80170000 Z=0.85160000 MULT= 2 ISPLIT= 8 -13: X=0.50000000 Y=0.19830000 Z=0.35160000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -14: X=0.42530000 Y=0.20820000 Z=0.57350000 MULT= 4 ISPLIT= 8 -14: X=0.07470000 Y=0.79180000 Z=0.07350000 -14: X=0.57470000 Y=0.20820000 Z=0.57350000 -14: X=0.92530000 Y=0.79180000 Z=0.07350000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.00000000 Y=0.30860000 Z=0.36810000 MULT= 2 ISPLIT= 8 -15: X=0.50000000 Y=0.69140000 Z=0.86810000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -16: X=0.42290000 Y=0.00260000 Z=0.88630000 MULT= 4 ISPLIT= 8 -16: X=0.07710000 Y=0.99740000 Z=0.38630000 -16: X=0.57710000 Y=0.00260000 Z=0.88630000 -16: X=0.92290000 Y=0.99740000 Z=0.38630000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.00000000 Y=0.08530000 Z=0.15230000 MULT= 2 ISPLIT= 8 -17: X=0.50000000 Y=0.91470000 Z=0.65230000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -18: X=0.31840000 Y=0.70590000 Z=0.30870000 MULT= 4 ISPLIT= 8 -18: X=0.18160000 Y=0.29410000 Z=0.80870000 -18: X=0.68160000 Y=0.70590000 Z=0.30870000 -18: X=0.81840000 Y=0.29410000 Z=0.80870000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.35430000 Y=0.02740000 Z=0.20940000 MULT= 4 ISPLIT= 8 -19: X=0.14570000 Y=0.97260000 Z=0.70940000 -19: X=0.64570000 Y=0.02740000 Z=0.20940000 -19: X=0.85430000 Y=0.97260000 Z=0.70940000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.22310000 Y=0.00240000 Z=0.94030000 MULT= 4 ISPLIT= 8 -20: X=0.27690000 Y=0.99760000 Z=0.44030000 -20: X=0.77690000 Y=0.00240000 Z=0.94030000 -20: X=0.72310000 Y=0.99760000 Z=0.44030000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.07020000 Y=0.09750000 Z=0.93780000 MULT= 4 ISPLIT= 8 -21: X=0.42980000 Y=0.90250000 Z=0.43780000 -21: X=0.92980000 Y=0.09750000 Z=0.93780000 -21: X=0.57020000 Y=0.90250000 Z=0.43780000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.00000000 Y=0.23580000 Z=0.62710000 MULT= 2 ISPLIT= 8 -22: X=0.50000000 Y=0.76420000 Z=0.12710000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -23: X=0.42240000 Y=0.45020000 Z=0.13070000 MULT= 4 ISPLIT= 8 -23: X=0.07760000 Y=0.54980000 Z=0.63070000 -23: X=0.57760000 Y=0.45020000 Z=0.13070000 -23: X=0.92240000 Y=0.54980000 Z=0.63070000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -24: X=0.00000000 Y=0.43210000 Z=0.85360000 MULT= 2 ISPLIT= 8 -24: X=0.50000000 Y=0.56790000 Z=0.35360000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -25: X=0.22530000 Y=0.56280000 Z=0.07170000 MULT= 4 ISPLIT= 8 -25: X=0.27470000 Y=0.43720000 Z=0.57170000 -25: X=0.77470000 Y=0.56280000 Z=0.07170000 -25: X=0.72530000 Y=0.43720000 Z=0.57170000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -26: X=0.21060000 Y=0.28060000 Z=0.23600000 MULT= 4 ISPLIT= 8 -26: X=0.28940000 Y=0.71940000 Z=0.73600000 -26: X=0.78940000 Y=0.28060000 Z=0.23600000 -26: X=0.71060000 Y=0.71940000 Z=0.73600000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -27: X=0.14640000 Y=0.59580000 Z=0.30670000 MULT= 4 ISPLIT= 8 -27: X=0.35360000 Y=0.40420000 Z=0.80670000 -27: X=0.85360000 Y=0.59580000 Z=0.30670000 -27: X=0.64640000 Y=0.40420000 Z=0.80670000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -28: X=0.08440000 Y=0.40760000 Z=0.10150000 MULT= 4 ISPLIT= 8 -28: X=0.41560000 Y=0.59240000 Z=0.60150000 -28: X=0.91560000 Y=0.40760000 Z=0.10150000 -28: X=0.58440000 Y=0.59240000 Z=0.60150000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000