P LATTICE,NONEQUIV.ATOMS 23 4 P21 MODE OF CALC=RELA unit=bohr 20.076450 19.420715 23.923933 90.000000 90.000000116.820000 ATOM -1: X=0.33900000 Y=0.26400000 Z=0.34800000 MULT= 2 ISPLIT= 8 -1: X=0.66100000 Y=0.73600000 Z=0.84800000 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=0.00700000 Y=0.58500000 Z=0.31000000 MULT= 2 ISPLIT= 8 -2: X=0.99300000 Y=0.41500000 Z=0.81000000 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 -3: X=0.49040000 Y=0.08990000 Z=0.76940000 MULT= 2 ISPLIT= 8 -3: X=0.50960000 Y=0.91010000 Z=0.26940000 Mo NPT= 781 R0=.000010000 RMT= 2.32 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=0.33910000 Y=0.24860000 Z=0.76100000 MULT= 2 ISPLIT= 8 -4: X=0.66090000 Y=0.75140000 Z=0.26100000 Mo NPT= 781 R0=.000010000 RMT= 2.32 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=0.80130000 Y=0.05400000 Z=0.24830000 MULT= 2 ISPLIT= 8 -5: X=0.19870000 Y=0.94600000 Z=0.74830000 Mo NPT= 781 R0=.000010000 RMT= 2.32 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 -6: X=0.36420000 Y=0.10450000 Z=0.60910000 MULT= 2 ISPLIT= 8 -6: X=0.63580000 Y=0.89550000 Z=0.10910000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.27590000 Y=0.91000000 Z=0.34490000 MULT= 2 ISPLIT= 8 -7: X=0.72410000 Y=0.09000000 Z=0.84490000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.29230000 Y=0.89190000 Z=0.16190000 MULT= 2 ISPLIT= 8 -8: X=0.70770000 Y=0.10810000 Z=0.66190000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.31090000 Y=0.11060000 Z=0.09460000 MULT= 2 ISPLIT= 8 -9: X=0.68910000 Y=0.88940000 Z=0.59460000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.66780000 Y=0.10060000 Z=0.39860000 MULT= 2 ISPLIT= 8 -10: X=0.33220000 Y=0.89940000 Z=0.89860000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.64090000 Y=0.19090000 Z=0.23580000 MULT= 2 ISPLIT= 8 -11: X=0.35910000 Y=0.80910000 Z=0.73580000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.06920000 Y=0.10720000 Z=0.71800000 MULT= 2 ISPLIT= 8 -12: X=0.93080000 Y=0.89280000 Z=0.21800000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.14570000 Y=0.09230000 Z=0.88890000 MULT= 2 ISPLIT= 8 -13: X=0.85430000 Y=0.90770000 Z=0.38890000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.49600000 Y=0.73630000 Z=0.41430000 MULT= 2 ISPLIT= 8 -14: X=0.50400000 Y=0.26370000 Z=0.91430000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.38540000 Y=0.62690000 Z=0.25500000 MULT= 2 ISPLIT= 8 -15: X=0.61460000 Y=0.37310000 Z=0.75500000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.90240000 Y=0.17400000 Z=0.06520000 MULT= 2 ISPLIT= 8 -16: X=0.09760000 Y=0.82600000 Z=0.56520000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.07380000 Y=0.42170000 Z=0.07180000 MULT= 2 ISPLIT= 8 -17: X=0.92620000 Y=0.57830000 Z=0.57180000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.29730000 Y=0.43580000 Z=0.03630000 MULT= 2 ISPLIT= 8 -18: X=0.70270000 Y=0.56420000 Z=0.53630000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.67140000 Y=0.52630000 Z=0.35050000 MULT= 2 ISPLIT= 8 -19: X=0.32860000 Y=0.47370000 Z=0.85050000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.03400000 Y=0.28310000 Z=0.31090000 MULT= 2 ISPLIT= 8 -20: X=0.96600000 Y=0.71690000 Z=0.81090000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.01900000 Y=0.23750000 Z=0.49570000 MULT= 2 ISPLIT= 8 -21: X=0.98100000 Y=0.76250000 Z=0.99570000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.16900000 Y=0.46110000 Z=0.57350000 MULT= 2 ISPLIT= 8 -22: X=0.83100000 Y=0.53890000 Z=0.07350000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.62170000 Y=0.55440000 Z=0.11290000 MULT= 2 ISPLIT= 8 -23: X=0.37830000 Y=0.44560000 Z=0.61290000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000