P LATTICE,NONEQUIV.ATOMS 36 4 P21 MODE OF CALC=RELA unit=bohr 15.817008 14.928836 48.641551 90.000000 90.000000 90.350000 ATOM -1: X=0.87100000 Y=0.01700000 Z=0.49900000 MULT= 2 ISPLIT= 8 -1: X=0.12900000 Y=0.98300000 Z=0.99900000 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 -2: X=0.36400000 Y=0.02200000 Z=0.50250000 MULT= 2 ISPLIT= 8 -2: X=0.63600000 Y=0.97800000 Z=0.00250000 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 -3: X=0.13200000 Y=0.48200000 Z=0.90400000 MULT= 2 ISPLIT= 8 -3: X=0.86800000 Y=0.51800000 Z=0.40400000 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 -4: X=0.36800000 Y=0.52200000 Z=0.40400000 MULT= 2 ISPLIT= 8 -4: X=0.63200000 Y=0.47800000 Z=0.90400000 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 -5: X=0.87600000 Y=0.20200000 Z=0.27400000 MULT= 2 ISPLIT= 8 -5: X=0.12400000 Y=0.79800000 Z=0.77400000 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 -6: X=0.13500000 Y=0.30800000 Z=0.12750000 MULT= 2 ISPLIT= 8 -6: X=0.86500000 Y=0.69200000 Z=0.62750000 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 -7: X=0.36100000 Y=0.34000000 Z=0.74400000 MULT= 2 ISPLIT= 8 -7: X=0.63900000 Y=0.66000000 Z=0.24400000 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=0.39500000 Y=0.18700000 Z=0.27150000 MULT= 2 ISPLIT= 8 -8: X=0.60500000 Y=0.81300000 Z=0.77150000 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 -9: X=0.19900000 Y=0.95400000 Z=0.36100000 MULT= 2 ISPLIT= 8 -9: X=0.80100000 Y=0.04600000 Z=0.86100000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.39100000 Y=0.05000000 Z=0.86400000 MULT= 2 ISPLIT= 8 -10: X=0.60900000 Y=0.95000000 Z=0.36400000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.11600000 Y=0.44800000 Z=0.54050000 MULT= 2 ISPLIT= 8 -11: X=0.88400000 Y=0.55200000 Z=0.04050000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.43300000 Y=0.54800000 Z=0.04900000 MULT= 2 ISPLIT= 8 -12: X=0.56700000 Y=0.45200000 Z=0.54900000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.62700000 Y=0.11700000 Z=0.63700000 MULT= 2 ISPLIT= 8 -13: X=0.37300000 Y=0.88300000 Z=0.13700000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.05300000 Y=0.12900000 Z=0.64900000 MULT= 2 ISPLIT= 8 -14: X=0.94700000 Y=0.87100000 Z=0.14900000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.63200000 Y=0.25800000 Z=0.14900000 MULT= 2 ISPLIT= 8 -15: X=0.36800000 Y=0.74200000 Z=0.64900000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.10400000 Y=0.62500000 Z=0.26700000 MULT= 2 ISPLIT= 8 -16: X=0.89600000 Y=0.37500000 Z=0.76700000 As NPT= 781 R0=.000050000 RMT= 2.18 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.12300000 Y=0.26300000 Z=0.46900000 MULT= 2 ISPLIT= 8 -17: X=0.87700000 Y=0.73700000 Z=0.96900000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -18: X=0.11500000 Y=0.78600000 Z=0.42700000 MULT= 2 ISPLIT= 8 -18: X=0.88500000 Y=0.21400000 Z=0.92700000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -19: X=0.83000000 Y=0.11000000 Z=0.38700000 MULT= 2 ISPLIT= 8 -19: X=0.17000000 Y=0.89000000 Z=0.88700000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -20: X=0.11900000 Y=0.40900000 Z=0.31900000 MULT= 2 ISPLIT= 8 -20: X=0.88100000 Y=0.59100000 Z=0.81900000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -21: X=0.08200000 Y=0.22200000 Z=0.80900000 MULT= 2 ISPLIT= 8 -21: X=0.91800000 Y=0.77800000 Z=0.30900000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -22: X=0.42300000 Y=0.42800000 Z=0.18500000 MULT= 2 ISPLIT= 8 -22: X=0.57700000 Y=0.57200000 Z=0.68500000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -23: X=0.16100000 Y=0.57400000 Z=0.69100000 MULT= 2 ISPLIT= 8 -23: X=0.83900000 Y=0.42600000 Z=0.19100000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -24: X=0.64600000 Y=0.04700000 Z=0.20400000 MULT= 2 ISPLIT= 8 -24: X=0.35400000 Y=0.95300000 Z=0.70400000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -25: X=0.11500000 Y=0.04200000 Z=0.20100000 MULT= 2 ISPLIT= 8 -25: X=0.88500000 Y=0.95800000 Z=0.70100000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -26: X=0.90900000 Y=0.08000000 Z=0.08500000 MULT= 2 ISPLIT= 8 -26: X=0.09100000 Y=0.92000000 Z=0.58500000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -27: X=0.06100000 Y=0.37500000 Z=0.01300000 MULT= 2 ISPLIT= 8 -27: X=0.93900000 Y=0.62500000 Z=0.51300000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -28: X=0.18300000 Y=0.74000000 Z=0.09500000 MULT= 2 ISPLIT= 8 -28: X=0.81700000 Y=0.26000000 Z=0.59500000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -29: X=0.40000000 Y=0.26200000 Z=0.60100000 MULT= 2 ISPLIT= 8 -29: X=0.60000000 Y=0.73800000 Z=0.10100000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -30: X=0.61400000 Y=0.27400000 Z=0.48000000 MULT= 2 ISPLIT= 8 -30: X=0.38600000 Y=0.72600000 Z=0.98000000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -31: X=0.38000000 Y=0.21700000 Z=0.93200000 MULT= 2 ISPLIT= 8 -31: X=0.62000000 Y=0.78300000 Z=0.43200000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -32: X=0.43500000 Y=0.12400000 Z=0.39600000 MULT= 2 ISPLIT= 8 -32: X=0.56500000 Y=0.87600000 Z=0.89600000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -33: X=0.62300000 Y=0.40700000 Z=0.31900000 MULT= 2 ISPLIT= 8 -33: X=0.37700000 Y=0.59300000 Z=0.81900000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -34: X=0.30200000 Y=0.77400000 Z=0.29900000 MULT= 2 ISPLIT= 8 -34: X=0.69800000 Y=0.22600000 Z=0.79900000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -35: X=0.42400000 Y=0.10600000 Z=0.08300000 MULT= 2 ISPLIT= 8 -35: X=0.57600000 Y=0.89400000 Z=0.58300000 S NPT= 781 R0=.000100000 RMT= 1.88 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 -36: X=0.66900000 Y=0.39200000 Z=0.01900000 MULT= 2 ISPLIT= 8 -36: X=0.33100000 Y=0.60800000 Z=0.51900000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000