P LATTICE,NONEQUIV.ATOMS 23 33 Pna21 MODE OF CALC=RELA unit=bohr 38.039431 15.649011 18.338847 90.000000 90.000000 90.000000 ATOM -1: X=0.21679000 Y=0.21179000 Z=0.40566000 MULT= 4 ISPLIT=15 -1: X=0.78321000 Y=0.78821000 Z=0.90566000 -1: X=0.28321000 Y=0.71179000 Z=0.90566000 -1: X=0.71679000 Y=0.28821000 Z=0.40566000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02323000 Y=0.32578000 Z=0.82418000 MULT= 4 ISPLIT=15 -2: X=0.97677000 Y=0.67422000 Z=0.32418000 -2: X=0.47677000 Y=0.82578000 Z=0.32418000 -2: X=0.52323000 Y=0.17422000 Z=0.82418000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.03026000 Y=0.23915000 Z=0.43785000 MULT= 4 ISPLIT=15 -3: X=0.96974000 Y=0.76085000 Z=0.93785000 -3: X=0.46974000 Y=0.73915000 Z=0.93785000 -3: X=0.53026000 Y=0.26085000 Z=0.43785000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 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=0.13438000 Y=0.51094000 Z=0.12537000 MULT= 4 ISPLIT=15 -4: X=0.86562000 Y=0.48906000 Z=0.62537000 -4: X=0.36562000 Y=0.01094000 Z=0.62537000 -4: X=0.63438000 Y=0.98906000 Z=0.12537000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 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=0.31019000 Y=0.57111000 Z=0.26664000 MULT= 4 ISPLIT=15 -5: X=0.68981000 Y=0.42889000 Z=0.76664000 -5: X=0.18981000 Y=0.07111000 Z=0.76664000 -5: X=0.81019000 Y=0.92889000 Z=0.26664000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 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=0.35311000 Y=0.19003000 Z=0.05980000 MULT= 4 ISPLIT=15 -6: X=0.64689000 Y=0.80997000 Z=0.55980000 -6: X=0.14689000 Y=0.69003000 Z=0.55980000 -6: X=0.85311000 Y=0.30997000 Z=0.05980000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.60602000 Y=0.51854000 Z=0.10776000 MULT= 4 ISPLIT=15 -7: X=0.39398000 Y=0.48146000 Z=0.60776000 -7: X=0.89398000 Y=0.01854000 Z=0.60776000 -7: X=0.10602000 Y=0.98146000 Z=0.10776000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.31450000 Y=0.12870000 Z=0.51990000 MULT= 4 ISPLIT=15 -8: X=0.68550000 Y=0.87130000 Z=0.01990000 -8: X=0.18550000 Y=0.62870000 Z=0.01990000 -8: X=0.81450000 Y=0.37130000 Z=0.51990000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.30680000 Y=0.37870000 Z=0.34530000 MULT= 4 ISPLIT=15 -9: X=0.69320000 Y=0.62130000 Z=0.84530000 -9: X=0.19320000 Y=0.87870000 Z=0.84530000 -9: X=0.80680000 Y=0.12130000 Z=0.34530000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.03360000 Y=0.45100000 Z=0.42330000 MULT= 4 ISPLIT=15 -10: X=0.96640000 Y=0.54900000 Z=0.92330000 -10: X=0.46640000 Y=0.95100000 Z=0.92330000 -10: X=0.53360000 Y=0.04900000 Z=0.42330000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.08020000 Y=0.39340000 Z=0.02770000 MULT= 4 ISPLIT=15 -11: X=0.91980000 Y=0.60660000 Z=0.52770000 -11: X=0.41980000 Y=0.89340000 Z=0.52770000 -11: X=0.58020000 Y=0.10660000 Z=0.02770000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.23470000 Y=0.06680000 Z=0.28030000 MULT= 4 ISPLIT=15 -12: X=0.76530000 Y=0.93320000 Z=0.78030000 -12: X=0.26530000 Y=0.56680000 Z=0.78030000 -12: X=0.73470000 Y=0.43320000 Z=0.28030000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.06680000 Y=0.47810000 Z=0.73250000 MULT= 4 ISPLIT=15 -13: X=0.93320000 Y=0.52190000 Z=0.23250000 -13: X=0.43320000 Y=0.97810000 Z=0.23250000 -13: X=0.56680000 Y=0.02190000 Z=0.73250000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.01880000 Y=0.18310000 Z=0.61220000 MULT= 4 ISPLIT=15 -14: X=0.98120000 Y=0.81690000 Z=0.11220000 -14: X=0.48120000 Y=0.68310000 Z=0.11220000 -14: X=0.51880000 Y=0.31690000 Z=0.61220000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.46260000 Y=0.32890000 Z=0.35130000 MULT= 4 ISPLIT=15 -15: X=0.53740000 Y=0.67110000 Z=0.85130000 -15: X=0.03740000 Y=0.82890000 Z=0.85130000 -15: X=0.96260000 Y=0.17110000 Z=0.35130000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.18720000 Y=0.03790000 Z=0.58720000 MULT= 4 ISPLIT=15 -16: X=0.81280000 Y=0.96210000 Z=0.08720000 -16: X=0.31280000 Y=0.53790000 Z=0.08720000 -16: X=0.68720000 Y=0.46210000 Z=0.58720000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.10500000 Y=0.15590000 Z=0.36640000 MULT= 4 ISPLIT=15 -17: X=0.89500000 Y=0.84410000 Z=0.86640000 -17: X=0.39500000 Y=0.65590000 Z=0.86640000 -17: X=0.60500000 Y=0.34410000 Z=0.36640000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.38050000 Y=0.66970000 Z=0.33010000 MULT= 4 ISPLIT=15 -18: X=0.61950000 Y=0.33030000 Z=0.83010000 -18: X=0.11950000 Y=0.16970000 Z=0.83010000 -18: X=0.88050000 Y=0.83030000 Z=0.33010000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.18350000 Y=0.38050000 Z=0.22040000 MULT= 4 ISPLIT=15 -19: X=0.81650000 Y=0.61950000 Z=0.72040000 -19: X=0.31650000 Y=0.88050000 Z=0.72040000 -19: X=0.68350000 Y=0.11950000 Z=0.22040000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.24160000 Y=0.67780000 Z=0.31330000 MULT= 4 ISPLIT=15 -20: X=0.75840000 Y=0.32220000 Z=0.81330000 -20: X=0.25840000 Y=0.17780000 Z=0.81330000 -20: X=0.74160000 Y=0.82220000 Z=0.31330000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.01840000 Y=0.82320000 Z=0.42400000 MULT= 4 ISPLIT=15 -21: X=0.98160000 Y=0.17680000 Z=0.92400000 -21: X=0.48160000 Y=0.32320000 Z=0.92400000 -21: X=0.51840000 Y=0.67680000 Z=0.42400000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.19700000 Y=0.36460000 Z=0.52280000 MULT= 4 ISPLIT=15 -22: X=0.80300000 Y=0.63540000 Z=0.02280000 -22: X=0.30300000 Y=0.86460000 Z=0.02280000 -22: X=0.69700000 Y=0.13540000 Z=0.52280000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.08720000 Y=0.64120000 Z=0.22850000 MULT= 4 ISPLIT=15 -23: X=0.91280000 Y=0.35880000 Z=0.72850000 -23: X=0.41280000 Y=0.14120000 Z=0.72850000 -23: X=0.58720000 Y=0.85880000 Z=0.22850000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000