P LATTICE,NONEQUIV.ATOMS 28 4 P21 MODE OF CALC=RELA unit=bohr 27.769526 13.155895 14.305983 90.000000 90.000000100.381000 ATOM -1: X=0.06600000 Y=0.87000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.93400000 Y=0.13000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.49 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=0.56900000 Y=0.39000000 Z=0.00400000 MULT= 2 ISPLIT= 8 -2: X=0.43100000 Y=0.61000000 Z=0.50400000 Ba NPT= 781 R0=.000010000 RMT= 2.49 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=0.34700000 Y=0.07400000 Z=0.24200000 MULT= 2 ISPLIT= 8 -3: X=0.65300000 Y=0.92600000 Z=0.74200000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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=0.38300000 Y=0.06400000 Z=0.73500000 MULT= 2 ISPLIT= 8 -4: X=0.61700000 Y=0.93600000 Z=0.23500000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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=0.14700000 Y=0.43500000 Z=0.50700000 MULT= 2 ISPLIT= 8 -5: X=0.85300000 Y=0.56500000 Z=0.00700000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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=0.11200000 Y=0.44600000 Z=0.02100000 MULT= 2 ISPLIT= 8 -6: X=0.88800000 Y=0.55400000 Z=0.52100000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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 -7: X=0.82800000 Y=0.18400000 Z=0.24900000 MULT= 2 ISPLIT= 8 -7: X=0.17200000 Y=0.81600000 Z=0.74900000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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 -8: X=0.33900000 Y=0.67600000 Z=0.00500000 MULT= 2 ISPLIT= 8 -8: X=0.66100000 Y=0.32400000 Z=0.50500000 Mo NPT= 781 R0=.000010000 RMT= 1.52 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 -9: X=0.36500000 Y=0.02800000 Z=0.49600000 MULT= 2 ISPLIT= 8 -9: X=0.63500000 Y=0.97200000 Z=0.99600000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.63900000 Y=0.00300000 Z=0.49900000 MULT= 2 ISPLIT= 8 -10: X=0.36100000 Y=0.99700000 Z=0.99900000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.49500000 Y=0.00300000 Z=0.75400000 MULT= 2 ISPLIT= 8 -11: X=0.50500000 Y=0.99700000 Z=0.25400000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.41200000 Y=0.30600000 Z=0.23200000 MULT= 2 ISPLIT= 8 -12: X=0.58800000 Y=0.69400000 Z=0.73200000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.23600000 Y=0.08600000 Z=0.25900000 MULT= 2 ISPLIT= 8 -13: X=0.76400000 Y=0.91400000 Z=0.75900000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -14: X=0.32700000 Y=0.76100000 Z=0.24600000 MULT= 2 ISPLIT= 8 -14: X=0.67300000 Y=0.23900000 Z=0.74600000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -15: X=0.40700000 Y=0.31000000 Z=0.76300000 MULT= 2 ISPLIT= 8 -15: X=0.59300000 Y=0.69000000 Z=0.26300000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -16: X=0.68100000 Y=0.24300000 Z=0.26100000 MULT= 2 ISPLIT= 8 -16: X=0.31900000 Y=0.75700000 Z=0.76100000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -17: X=0.24100000 Y=0.05600000 Z=0.74600000 MULT= 2 ISPLIT= 8 -17: X=0.75900000 Y=0.94400000 Z=0.24600000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -18: X=0.12500000 Y=0.48300000 Z=0.25800000 MULT= 2 ISPLIT= 8 -18: X=0.87500000 Y=0.51700000 Z=0.75800000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -19: X=0.13100000 Y=0.49200000 Z=0.75400000 MULT= 2 ISPLIT= 8 -19: X=0.86900000 Y=0.50800000 Z=0.25400000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -20: X=0.00900000 Y=0.51100000 Z=0.01000000 MULT= 2 ISPLIT= 8 -20: X=0.99100000 Y=0.48900000 Z=0.51000000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -21: X=0.09000000 Y=0.19500000 Z=0.50900000 MULT= 2 ISPLIT= 8 -21: X=0.91000000 Y=0.80500000 Z=0.00900000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -22: X=0.26100000 Y=0.40100000 Z=0.51200000 MULT= 2 ISPLIT= 8 -22: X=0.73900000 Y=0.59900000 Z=0.01200000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -23: X=0.83800000 Y=0.26700000 Z=0.00800000 MULT= 2 ISPLIT= 8 -23: X=0.16200000 Y=0.73300000 Z=0.50800000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -24: X=0.08800000 Y=0.18900000 Z=0.99400000 MULT= 2 ISPLIT= 8 -24: X=0.91200000 Y=0.81100000 Z=0.49400000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -25: X=0.82000000 Y=0.25100000 Z=0.49200000 MULT= 2 ISPLIT= 8 -25: X=0.18000000 Y=0.74900000 Z=0.99200000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -26: X=0.26200000 Y=0.45000000 Z=0.01400000 MULT= 2 ISPLIT= 8 -26: X=0.73800000 Y=0.55000000 Z=0.51400000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -27: X=0.94600000 Y=0.12200000 Z=0.25600000 MULT= 2 ISPLIT= 8 -27: X=0.05400000 Y=0.87800000 Z=0.75600000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -28: X=0.56000000 Y=0.35600000 Z=0.49300000 MULT= 2 ISPLIT= 8 -28: X=0.44000000 Y=0.64400000 Z=0.99300000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000