P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 9.269107 14.651047 35.759288 90.000000 90.000000 90.000000 ATOM -1: X=0.00163000 Y=0.05485000 Z=0.07186000 MULT= 4 ISPLIT= 8 -1: X=0.49837000 Y=0.94515000 Z=0.57186000 -1: X=0.50163000 Y=0.44515000 Z=0.92814000 -1: X=0.99837000 Y=0.55485000 Z=0.42814000 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 -2: X=0.01000000 Y=0.54748000 Z=0.05847000 MULT= 4 ISPLIT= 8 -2: X=0.49000000 Y=0.45252000 Z=0.55847000 -2: X=0.51000000 Y=0.95252000 Z=0.94153000 -2: X=0.99000000 Y=0.04748000 Z=0.44153000 S NPT= 781 R0=.000100000 RMT= 1.34 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30520000 Y=0.53680000 Z=0.07576000 MULT= 4 ISPLIT= 8 -3: X=0.19480000 Y=0.46320000 Z=0.57576000 -3: X=0.80520000 Y=0.96320000 Z=0.92424000 -3: X=0.69480000 Y=0.03680000 Z=0.42424000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -4: X=0.01830000 Y=0.06660000 Z=0.51856000 MULT= 4 ISPLIT= 8 -4: X=0.48170000 Y=0.93340000 Z=0.01856000 -4: X=0.51830000 Y=0.43340000 Z=0.48144000 -4: X=0.98170000 Y=0.56660000 Z=0.98144000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -5: X=0.87090000 Y=0.38919000 Z=0.08122000 MULT= 4 ISPLIT= 8 -5: X=0.62910000 Y=0.61081000 Z=0.58122000 -5: X=0.37090000 Y=0.11081000 Z=0.91878000 -5: X=0.12910000 Y=0.88919000 Z=0.41878000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -6: X=0.10600000 Y=0.19940000 Z=0.40551000 MULT= 4 ISPLIT= 8 -6: X=0.39400000 Y=0.80060000 Z=0.90551000 -6: X=0.60600000 Y=0.30060000 Z=0.59449000 -6: X=0.89400000 Y=0.69940000 Z=0.09449000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -7: X=0.46643000 Y=0.03261000 Z=0.20730000 MULT= 4 ISPLIT= 8 -7: X=0.03357000 Y=0.96739000 Z=0.70730000 -7: X=0.96643000 Y=0.46739000 Z=0.79270000 -7: X=0.53357000 Y=0.53261000 Z=0.29270000 S NPT= 781 R0=.000100000 RMT= 1.34 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.36740000 Y=0.19020000 Z=0.17143000 MULT= 4 ISPLIT= 8 -8: X=0.13260000 Y=0.80980000 Z=0.67143000 -8: X=0.86740000 Y=0.30980000 Z=0.82857000 -8: X=0.63260000 Y=0.69020000 Z=0.32857000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -9: X=0.23390000 Y=0.53280000 Z=0.29036000 MULT= 4 ISPLIT= 8 -9: X=0.26610000 Y=0.46720000 Z=0.79036000 -9: X=0.73390000 Y=0.96720000 Z=0.70964000 -9: X=0.76610000 Y=0.03280000 Z=0.20964000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -10: X=0.35150000 Y=0.02790000 Z=0.27924000 MULT= 4 ISPLIT= 8 -10: X=0.14850000 Y=0.97210000 Z=0.77924000 -10: X=0.85150000 Y=0.47210000 Z=0.72076000 -10: X=0.64850000 Y=0.52790000 Z=0.22076000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -11: X=0.13200000 Y=0.12060000 Z=0.66842000 MULT= 4 ISPLIT= 8 -11: X=0.36800000 Y=0.87940000 Z=0.16842000 -11: X=0.63200000 Y=0.37940000 Z=0.33158000 -11: X=0.86800000 Y=0.62060000 Z=0.83158000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -12: X=0.01490000 Y=0.25286000 Z=0.27428000 MULT= 4 ISPLIT= 8 -12: X=0.48510000 Y=0.74714000 Z=0.77428000 -12: X=0.51490000 Y=0.24714000 Z=0.72572000 -12: X=0.98510000 Y=0.75286000 Z=0.22572000 Na NPT= 781 R0=.000100000 RMT= 2.24 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 -13: X=0.53500000 Y=0.39900000 Z=0.13964000 MULT= 4 ISPLIT= 8 -13: X=0.96500000 Y=0.60100000 Z=0.63964000 -13: X=0.03500000 Y=0.10100000 Z=0.86036000 -13: X=0.46500000 Y=0.89900000 Z=0.36036000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.49410000 Y=0.25500000 Z=0.41030000 MULT= 4 ISPLIT= 8 -14: X=0.00590000 Y=0.74500000 Z=0.91030000 -14: X=0.99410000 Y=0.24500000 Z=0.58970000 -14: X=0.50590000 Y=0.75500000 Z=0.08970000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000