P LATTICE,NONEQUIV.ATOMS 34 4 P21 MODE OF CALC=RELA unit=bohr 23.785983 16.935726 17.158713 90.000000 90.000000 90.060000 ATOM -1: X=0.75191000 Y=0.22199000 Z=0.24530000 MULT= 2 ISPLIT= 8 -1: X=0.24809000 Y=0.77801000 Z=0.74530000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24902000 Y=0.72490000 Z=0.24500000 MULT= 2 ISPLIT= 8 -2: X=0.75098000 Y=0.27510000 Z=0.74500000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10413000 Y=0.14086000 Z=0.37850000 MULT= 2 ISPLIT= 8 -3: X=0.89587000 Y=0.85914000 Z=0.87850000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39244000 Y=0.35427000 Z=0.61670000 MULT= 2 ISPLIT= 8 -4: X=0.60756000 Y=0.64573000 Z=0.11670000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10596000 Y=0.36187000 Z=0.88760000 MULT= 2 ISPLIT= 8 -5: X=0.89404000 Y=0.63813000 Z=0.38760000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39529000 Y=0.15216000 Z=0.12480000 MULT= 2 ISPLIT= 8 -6: X=0.60471000 Y=0.84784000 Z=0.62480000 W NPT= 781 R0=.000005000 RMT= 1.73 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13690000 Y=0.99790000 Z=0.02800000 MULT= 2 ISPLIT= 8 -7: X=0.86310000 Y=0.00210000 Z=0.52800000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.62660000 Y=0.49660000 Z=0.46520000 MULT= 2 ISPLIT= 8 -8: X=0.37340000 Y=0.50340000 Z=0.96520000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12880000 Y=0.49400000 Z=0.52620000 MULT= 2 ISPLIT= 8 -9: X=0.87120000 Y=0.50600000 Z=0.02620000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.35480000 Y=0.01710000 Z=0.47090000 MULT= 2 ISPLIT= 8 -10: X=0.64520000 Y=0.98290000 Z=0.97090000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.81250000 Y=0.12930000 Z=0.39010000 MULT= 2 ISPLIT= 8 -11: X=0.18750000 Y=0.87070000 Z=0.89010000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.70880000 Y=0.09220000 Z=0.11730000 MULT= 2 ISPLIT= 8 -12: X=0.29120000 Y=0.90780000 Z=0.61730000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.64820000 Y=0.32870000 Z=0.31430000 MULT= 2 ISPLIT= 8 -13: X=0.35180000 Y=0.67130000 Z=0.81430000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.84660000 Y=0.33820000 Z=0.17010000 MULT= 2 ISPLIT= 8 -14: X=0.15340000 Y=0.66180000 Z=0.67010000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.31910000 Y=0.83260000 Z=0.37160000 MULT= 2 ISPLIT= 8 -15: X=0.68090000 Y=0.16740000 Z=0.87160000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.33160000 Y=0.62860000 Z=0.12670000 MULT= 2 ISPLIT= 8 -16: X=0.66840000 Y=0.37140000 Z=0.62670000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.17660000 Y=0.59660000 Z=0.34890000 MULT= 2 ISPLIT= 8 -17: X=0.82340000 Y=0.40340000 Z=0.84890000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.15890000 Y=0.84200000 Z=0.15420000 MULT= 2 ISPLIT= 8 -18: X=0.84110000 Y=0.15800000 Z=0.65420000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.09990000 Y=0.12110000 Z=0.18580000 MULT= 2 ISPLIT= 8 -19: X=0.90010000 Y=0.87890000 Z=0.68580000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.10840000 Y=0.33360000 Z=0.41340000 MULT= 2 ISPLIT= 8 -20: X=0.89160000 Y=0.66640000 Z=0.91340000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.22790000 Y=0.08040000 Z=0.44050000 MULT= 2 ISPLIT= 8 -21: X=0.77210000 Y=0.91960000 Z=0.94050000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.99900000 Y=0.06180000 Z=0.47110000 MULT= 2 ISPLIT= 8 -22: X=0.00100000 Y=0.93820000 Z=0.97110000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.27980000 Y=0.46450000 Z=0.58020000 MULT= 2 ISPLIT= 8 -23: X=0.72020000 Y=0.53550000 Z=0.08020000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.57860000 Y=0.57830000 Z=0.29430000 MULT= 2 ISPLIT= 8 -24: X=0.42140000 Y=0.42170000 Z=0.79430000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.36570000 Y=0.16730000 Z=0.60540000 MULT= 2 ISPLIT= 8 -25: X=0.63430000 Y=0.83270000 Z=0.10540000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.49240000 Y=0.40710000 Z=0.49610000 MULT= 2 ISPLIT= 8 -26: X=0.50760000 Y=0.59290000 Z=0.99610000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.12910000 Y=0.17030000 Z=0.90640000 MULT= 2 ISPLIT= 8 -27: X=0.87090000 Y=0.82970000 Z=0.40640000 O NPT= 781 R0=.000100000 RMT= 1.49 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=0.00670000 Y=0.42070000 Z=0.00500000 MULT= 2 ISPLIT= 8 -28: X=0.99330000 Y=0.57930000 Z=0.50500000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -29: X=0.77090000 Y=0.55070000 Z=0.41240000 MULT= 2 ISPLIT= 8 -29: X=0.22910000 Y=0.44930000 Z=0.91240000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -30: X=0.07050000 Y=0.38480000 Z=0.70330000 MULT= 2 ISPLIT= 8 -30: X=0.92950000 Y=0.61520000 Z=0.20330000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -31: X=0.39990000 Y=0.34240000 Z=0.07890000 MULT= 2 ISPLIT= 8 -31: X=0.60010000 Y=0.65760000 Z=0.57890000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -32: X=0.48970000 Y=0.05820000 Z=0.02290000 MULT= 2 ISPLIT= 8 -32: X=0.51030000 Y=0.94180000 Z=0.52290000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -33: X=0.27070000 Y=0.08130000 Z=0.06860000 MULT= 2 ISPLIT= 8 -33: X=0.72930000 Y=0.91870000 Z=0.56860000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -34: X=0.39860000 Y=0.11950000 Z=0.31580000 MULT= 2 ISPLIT= 8 -34: X=0.60140000 Y=0.88050000 Z=0.81580000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000