P LATTICE,NONEQUIV.ATOMS 13 4 P21 MODE OF CALC=RELA unit=bohr 16.694219 10.458878 14.090176 90.000000 90.000000 90.897000 ATOM -1: X=0.06721000 Y=0.27776000 Z=0.75550000 MULT= 2 ISPLIT= 8 -1: X=0.93279000 Y=0.72224000 Z=0.25550000 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=0.57417000 Y=0.38181000 Z=0.48538000 MULT= 2 ISPLIT= 8 -2: X=0.42583000 Y=0.61819000 Z=0.98538000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22768000 Y=0.22569000 Z=0.22476000 MULT= 2 ISPLIT= 8 -3: X=0.77232000 Y=0.77431000 Z=0.72476000 Mo NPT= 781 R0=.000010000 RMT= 1.70 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=0.67407000 Y=0.20783000 Z=0.04892000 MULT= 2 ISPLIT= 8 -4: X=0.32593000 Y=0.79217000 Z=0.54892000 Mo NPT= 781 R0=.000010000 RMT= 1.70 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 -5: X=0.43920000 Y=0.28990000 Z=0.06870000 MULT= 2 ISPLIT= 8 -5: X=0.56080000 Y=0.71010000 Z=0.56870000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.66740000 Y=0.46050000 Z=0.26820000 MULT= 2 ISPLIT= 8 -6: X=0.33260000 Y=0.53950000 Z=0.76820000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.36910000 Y=0.45280000 Z=0.40540000 MULT= 2 ISPLIT= 8 -7: X=0.63090000 Y=0.54720000 Z=0.90540000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -8: X=0.18950000 Y=0.50380000 Z=0.10480000 MULT= 2 ISPLIT= 8 -8: X=0.81050000 Y=0.49620000 Z=0.60480000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.16440000 Y=0.01520000 Z=0.06840000 MULT= 2 ISPLIT= 8 -9: X=0.83560000 Y=0.98480000 Z=0.56840000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.08200000 Y=0.22270000 Z=0.38180000 MULT= 2 ISPLIT= 8 -10: X=0.91800000 Y=0.77730000 Z=0.88180000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.64040000 Y=0.02840000 Z=0.84690000 MULT= 2 ISPLIT= 8 -11: X=0.35960000 Y=0.97160000 Z=0.34690000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.33340000 Y=0.01940000 Z=0.70630000 MULT= 2 ISPLIT= 8 -12: X=0.66660000 Y=0.98060000 Z=0.20630000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -13: X=0.13370000 Y=0.72030000 Z=0.53490000 MULT= 2 ISPLIT= 8 -13: X=0.86630000 Y=0.27970000 Z=0.03490000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000