P LATTICE,NONEQUIV.ATOMS 23 11 P21/m MODE OF CALC=RELA unit=bohr 34.876786 32.583981 8.075934 90.000000 90.000000 90.861000 ATOM -1: X=0.38200000 Y=0.82700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.61800000 Y=0.17300000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42360000 Y=0.08190000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.57640000 Y=0.91810000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47440000 Y=0.32710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.52560000 Y=0.67290000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02620000 Y=0.10360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.97380000 Y=0.89640000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11960000 Y=0.50870000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.88040000 Y=0.49130000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.95900000 Y=0.68830000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.04100000 Y=0.31170000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.74970000 Y=0.01310000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.25030000 Y=0.98690000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.82430000 Y=0.26720000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.17570000 Y=0.73280000 Z=0.75000000 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 -9: X=0.73430000 Y=0.74780000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.26570000 Y=0.25220000 Z=0.75000000 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 -10: X=0.65490000 Y=0.48110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.34510000 Y=0.51890000 Z=0.75000000 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 -11: X=0.55710000 Y=0.80260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.44290000 Y=0.19740000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -12: X=0.82280000 Y=0.57770000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.17720000 Y=0.42230000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -13: X=0.59030000 Y=0.04040000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.40970000 Y=0.95960000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.90740000 Y=0.98140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.09260000 Y=0.01860000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.64050000 Y=0.27670000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.35950000 Y=0.72330000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.96370000 Y=0.39520000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.03630000 Y=0.60480000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.27630000 Y=0.10620000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.72370000 Y=0.89380000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.05760000 Y=0.81030000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.94240000 Y=0.18970000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.33460000 Y=0.37430000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.66540000 Y=0.62570000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.12460000 Y=0.23540000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.87540000 Y=0.76460000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.23910000 Y=0.86460000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.76090000 Y=0.13540000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.23420000 Y=0.60610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.76580000 Y=0.39390000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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=0.48720000 Y=0.57310000 Z=0.25000000 MULT= 2 ISPLIT= 8 -23: X=0.51280000 Y=0.42690000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000