P LATTICE,NONEQUIV.ATOMS 21 31 Pmn21 MODE OF CALC=RELA unit=bohr 21.432140 16.766595 25.770573 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06350000 Z=0.82360000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.93650000 Z=0.32360000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38370000 Y=0.14890000 Z=0.41840000 MULT= 4 ISPLIT=15 -2: X=0.11630000 Y=0.85110000 Z=0.91840000 -2: X=0.61630000 Y=0.14890000 Z=0.41840000 -2: X=0.88370000 Y=0.85110000 Z=0.91840000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11610000 Y=0.12860000 Z=0.98520000 MULT= 4 ISPLIT=15 -3: X=0.38390000 Y=0.87140000 Z=0.48520000 -3: X=0.88390000 Y=0.12860000 Z=0.98520000 -3: X=0.61610000 Y=0.87140000 Z=0.48520000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=0.91640000 Z=0.08000000 MULT= 2 ISPLIT=15 -4: X=0.50000000 Y=0.08360000 Z=0.58000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27810000 Y=0.07790000 Z=0.57480000 MULT= 4 ISPLIT=15 -5: X=0.22190000 Y=0.92210000 Z=0.07480000 -5: X=0.72190000 Y=0.07790000 Z=0.57480000 -5: X=0.77810000 Y=0.92210000 Z=0.07480000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.79280000 Z=0.76390000 MULT= 2 ISPLIT=15 -6: X=0.50000000 Y=0.20720000 Z=0.26390000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.22090000 Y=0.05870000 Z=0.82790000 MULT= 4 ISPLIT=15 -7: X=0.27910000 Y=0.94130000 Z=0.32790000 -7: X=0.77910000 Y=0.05870000 Z=0.82790000 -7: X=0.72090000 Y=0.94130000 Z=0.32790000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.18760000 Z=0.13930000 MULT= 2 ISPLIT=15 -8: X=0.50000000 Y=0.81240000 Z=0.63930000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.65390000 Z=0.01040000 MULT= 2 ISPLIT=15 -9: X=0.50000000 Y=0.34610000 Z=0.51040000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.32630000 Z=0.89380000 MULT= 2 ISPLIT=15 -10: X=0.50000000 Y=0.67370000 Z=0.39380000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.17190000 Z=0.68820000 MULT= 2 ISPLIT=15 -11: X=0.50000000 Y=0.82810000 Z=0.18820000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.24170000 Z=0.61560000 MULT= 2 ISPLIT=15 -12: X=0.50000000 Y=0.75830000 Z=0.11560000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24310000 Y=0.29420000 Z=0.39020000 MULT= 4 ISPLIT=15 -13: X=0.25690000 Y=0.70580000 Z=0.89020000 -13: X=0.75690000 Y=0.29420000 Z=0.39020000 -13: X=0.74310000 Y=0.70580000 Z=0.89020000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.16270000 Y=0.37060000 Z=0.37110000 MULT= 4 ISPLIT=15 -14: X=0.33730000 Y=0.62940000 Z=0.87110000 -14: X=0.83730000 Y=0.37060000 Z=0.37110000 -14: X=0.66270000 Y=0.62940000 Z=0.87110000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.25900000 Y=0.27480000 Z=0.01850000 MULT= 4 ISPLIT=15 -15: X=0.24100000 Y=0.72520000 Z=0.51850000 -15: X=0.74100000 Y=0.27480000 Z=0.01850000 -15: X=0.75900000 Y=0.72520000 Z=0.51850000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.34400000 Y=0.34780000 Z=0.02650000 MULT= 4 ISPLIT=15 -16: X=0.15600000 Y=0.65220000 Z=0.52650000 -16: X=0.65600000 Y=0.34780000 Z=0.02650000 -16: X=0.84400000 Y=0.65220000 Z=0.52650000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 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=0.80900000 Z=0.21770000 MULT= 2 ISPLIT=15 -17: X=0.50000000 Y=0.19100000 Z=0.71770000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.73480000 Z=0.28990000 MULT= 2 ISPLIT=15 -18: X=0.50000000 Y=0.26520000 Z=0.78990000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.00000000 Y=0.53690000 Z=0.43110000 MULT= 2 ISPLIT=15 -19: X=0.50000000 Y=0.46310000 Z=0.93110000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.26060000 Y=0.56100000 Z=0.19670000 MULT= 4 ISPLIT=15 -20: X=0.23940000 Y=0.43900000 Z=0.69670000 -20: X=0.73940000 Y=0.56100000 Z=0.19670000 -20: X=0.76060000 Y=0.43900000 Z=0.69670000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.00000000 Y=0.03640000 Z=0.43450000 MULT= 2 ISPLIT=15 -21: X=0.50000000 Y=0.96360000 Z=0.93450000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000