P LATTICE,NONEQUIV.ATOMS 25 19 P212121 MODE OF CALC=RELA unit=bohr 17.574075 23.402368 50.826074 90.000000 90.000000 90.000000 ATOM -1: X=0.00681000 Y=0.09709000 Z=0.29355000 MULT= 4 ISPLIT= 8 -1: X=0.49319000 Y=0.90291000 Z=0.79355000 -1: X=0.50681000 Y=0.40291000 Z=0.70645000 -1: X=0.99319000 Y=0.59709000 Z=0.20645000 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=0.50165000 Y=0.08572000 Z=0.29385000 MULT= 4 ISPLIT= 8 -2: X=0.99835000 Y=0.91428000 Z=0.79385000 -2: X=0.00165000 Y=0.41428000 Z=0.70615000 -2: X=0.49835000 Y=0.58572000 Z=0.20615000 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=0.00963000 Y=0.08081000 Z=0.12737000 MULT= 4 ISPLIT= 8 -3: X=0.49037000 Y=0.91919000 Z=0.62737000 -3: X=0.50963000 Y=0.41919000 Z=0.87263000 -3: X=0.99037000 Y=0.58081000 Z=0.37263000 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=0.49979000 Y=0.09402000 Z=0.12802000 MULT= 4 ISPLIT= 8 -4: X=0.00021000 Y=0.90598000 Z=0.62802000 -4: X=0.99979000 Y=0.40598000 Z=0.87198000 -4: X=0.50021000 Y=0.59402000 Z=0.37198000 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=0.50294000 Y=0.06789000 Z=0.46430000 MULT= 4 ISPLIT= 8 -5: X=0.99706000 Y=0.93211000 Z=0.96430000 -5: X=0.00294000 Y=0.43211000 Z=0.53570000 -5: X=0.49706000 Y=0.56789000 Z=0.03570000 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 -6: X=0.00065000 Y=0.07063000 Z=0.46323000 MULT= 4 ISPLIT= 8 -6: X=0.49935000 Y=0.92937000 Z=0.96323000 -6: X=0.50065000 Y=0.42937000 Z=0.53677000 -6: X=0.99935000 Y=0.57063000 Z=0.03677000 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 -7: X=0.24594000 Y=0.16888000 Z=0.71973000 MULT= 4 ISPLIT= 8 -7: X=0.25406000 Y=0.83112000 Z=0.21973000 -7: X=0.74594000 Y=0.33112000 Z=0.28027000 -7: X=0.75406000 Y=0.66888000 Z=0.78027000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24623000 Y=0.34116000 Z=0.13298000 MULT= 4 ISPLIT= 8 -8: X=0.25377000 Y=0.65884000 Z=0.63298000 -8: X=0.74623000 Y=0.15884000 Z=0.86702000 -8: X=0.75377000 Y=0.84116000 Z=0.36702000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24393000 Y=0.33873000 Z=0.41976000 MULT= 4 ISPLIT= 8 -9: X=0.25607000 Y=0.66127000 Z=0.91976000 -9: X=0.74393000 Y=0.16127000 Z=0.58024000 -9: X=0.75607000 Y=0.83873000 Z=0.08024000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.27273000 Y=0.32972000 Z=0.28361000 MULT= 4 ISPLIT= 8 -10: X=0.22727000 Y=0.67028000 Z=0.78361000 -10: X=0.77273000 Y=0.17028000 Z=0.71639000 -10: X=0.72727000 Y=0.82972000 Z=0.21639000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.77404000 Y=0.32401000 Z=0.13353000 MULT= 4 ISPLIT= 8 -11: X=0.72596000 Y=0.67599000 Z=0.63353000 -11: X=0.27404000 Y=0.17599000 Z=0.86647000 -11: X=0.22596000 Y=0.82401000 Z=0.36647000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25803000 Y=0.22741000 Z=0.00240000 MULT= 4 ISPLIT= 8 -12: X=0.24197000 Y=0.77259000 Z=0.50240000 -12: X=0.75803000 Y=0.27259000 Z=0.99760000 -12: X=0.74197000 Y=0.72741000 Z=0.49760000 Sn NPT= 781 R0=.000010000 RMT= 2.41 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.51314000 Y=0.31602000 Z=0.21665000 MULT= 4 ISPLIT= 8 -13: X=0.98686000 Y=0.68398000 Z=0.71665000 -13: X=0.01314000 Y=0.18398000 Z=0.78335000 -13: X=0.48686000 Y=0.81602000 Z=0.28335000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -14: X=0.24736000 Y=0.53818000 Z=0.28872000 MULT= 4 ISPLIT= 8 -14: X=0.25264000 Y=0.46182000 Z=0.78872000 -14: X=0.74736000 Y=0.96182000 Z=0.71128000 -14: X=0.75264000 Y=0.03818000 Z=0.21128000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -15: X=0.25405000 Y=0.04143000 Z=0.21098000 MULT= 4 ISPLIT= 8 -15: X=0.24595000 Y=0.95857000 Z=0.71098000 -15: X=0.75405000 Y=0.45857000 Z=0.78902000 -15: X=0.74595000 Y=0.54143000 Z=0.28902000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -16: X=0.01722000 Y=0.31169000 Z=0.06593000 MULT= 4 ISPLIT= 8 -16: X=0.48278000 Y=0.68831000 Z=0.56593000 -16: X=0.51722000 Y=0.18831000 Z=0.93407000 -16: X=0.98278000 Y=0.81169000 Z=0.43407000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -17: X=0.24659000 Y=0.55112000 Z=0.12510000 MULT= 4 ISPLIT= 8 -17: X=0.25341000 Y=0.44888000 Z=0.62510000 -17: X=0.74659000 Y=0.94888000 Z=0.87490000 -17: X=0.75341000 Y=0.05112000 Z=0.37490000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -18: X=0.25185000 Y=0.03206000 Z=0.37670000 MULT= 4 ISPLIT= 8 -18: X=0.24815000 Y=0.96794000 Z=0.87670000 -18: X=0.75185000 Y=0.46794000 Z=0.62330000 -18: X=0.74815000 Y=0.53206000 Z=0.12330000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -19: X=0.00953000 Y=0.30699000 Z=0.37495000 MULT= 4 ISPLIT= 8 -19: X=0.49047000 Y=0.69301000 Z=0.87495000 -19: X=0.50953000 Y=0.19301000 Z=0.62505000 -19: X=0.99047000 Y=0.80699000 Z=0.12505000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -20: X=0.03441000 Y=0.82016000 Z=0.28741000 MULT= 4 ISPLIT= 8 -20: X=0.46559000 Y=0.17984000 Z=0.78741000 -20: X=0.53441000 Y=0.67984000 Z=0.71259000 -20: X=0.96559000 Y=0.32016000 Z=0.21259000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -21: X=0.25006000 Y=0.53198000 Z=0.45254000 MULT= 4 ISPLIT= 8 -21: X=0.24994000 Y=0.46802000 Z=0.95254000 -21: X=0.75006000 Y=0.96802000 Z=0.54746000 -21: X=0.74994000 Y=0.03198000 Z=0.04746000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -22: X=0.45841000 Y=0.31396000 Z=0.06475000 MULT= 4 ISPLIT= 8 -22: X=0.04159000 Y=0.68604000 Z=0.56475000 -22: X=0.95841000 Y=0.18604000 Z=0.93525000 -22: X=0.54159000 Y=0.81396000 Z=0.43525000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -23: X=0.47004000 Y=0.31296000 Z=0.36717000 MULT= 4 ISPLIT= 8 -23: X=0.02996000 Y=0.68704000 Z=0.86717000 -23: X=0.97004000 Y=0.18704000 Z=0.63283000 -23: X=0.52996000 Y=0.81296000 Z=0.13283000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -24: X=0.25489000 Y=0.03395000 Z=0.04376000 MULT= 4 ISPLIT= 8 -24: X=0.24511000 Y=0.96605000 Z=0.54376000 -24: X=0.75489000 Y=0.46605000 Z=0.95624000 -24: X=0.74511000 Y=0.53395000 Z=0.45624000 Se NPT= 781 R0=.000050000 RMT= 2.30 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 -25: X=0.25392000 Y=0.24156000 Z=0.50152000 MULT= 4 ISPLIT= 8 -25: X=0.24608000 Y=0.75844000 Z=0.00152000 -25: X=0.75392000 Y=0.25844000 Z=0.49848000 -25: X=0.74608000 Y=0.74156000 Z=0.99848000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000