P LATTICE,NONEQUIV.ATOMS 22 33 Pna21 MODE OF CALC=RELA unit=bohr 49.996484 14.535773 10.395383 90.000000 90.000000 90.000000 ATOM -1: X=0.05110000 Y=0.62120000 Z=0.26450000 MULT= 4 ISPLIT= 8 -1: X=0.94890000 Y=0.37880000 Z=0.76450000 -1: X=0.44890000 Y=0.12120000 Z=0.76450000 -1: X=0.55110000 Y=0.87880000 Z=0.26450000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31000000 Y=0.12590000 Z=0.23780000 MULT= 4 ISPLIT= 8 -2: X=0.69000000 Y=0.87410000 Z=0.73780000 -2: X=0.19000000 Y=0.62590000 Z=0.73780000 -2: X=0.81000000 Y=0.37410000 Z=0.23780000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29490000 Y=0.62610000 Z=0.24780000 MULT= 4 ISPLIT= 8 -3: X=0.70510000 Y=0.37390000 Z=0.74780000 -3: X=0.20510000 Y=0.12610000 Z=0.74780000 -3: X=0.79490000 Y=0.87390000 Z=0.24780000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03420000 Y=0.12520000 Z=0.33130000 MULT= 4 ISPLIT= 8 -4: X=0.96580000 Y=0.87480000 Z=0.83130000 -4: X=0.46580000 Y=0.62520000 Z=0.83130000 -4: X=0.53420000 Y=0.37480000 Z=0.33130000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.41150000 Y=0.38200000 Z=0.27020000 MULT= 4 ISPLIT= 8 -5: X=0.58850000 Y=0.61800000 Z=0.77020000 -5: X=0.08850000 Y=0.88200000 Z=0.77020000 -5: X=0.91150000 Y=0.11800000 Z=0.27020000 Nb NPT= 781 R0=.000010000 RMT= 1.70 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.30750000 Y=0.37190000 Z=0.75000000 MULT= 4 ISPLIT= 8 -6: X=0.69250000 Y=0.62810000 Z=0.25000000 -6: X=0.19250000 Y=0.87190000 Z=0.25000000 -6: X=0.80750000 Y=0.12810000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 1.70 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.19150000 Y=0.37950000 Z=0.24800000 MULT= 4 ISPLIT= 8 -7: X=0.80850000 Y=0.62050000 Z=0.74800000 -7: X=0.30850000 Y=0.87950000 Z=0.74800000 -7: X=0.69150000 Y=0.12050000 Z=0.24800000 Nb NPT= 781 R0=.000010000 RMT= 1.70 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.08720000 Y=0.37380000 Z=0.77450000 MULT= 4 ISPLIT= 8 -8: X=0.91280000 Y=0.62620000 Z=0.27450000 -8: X=0.41280000 Y=0.87380000 Z=0.27450000 -8: X=0.58720000 Y=0.12620000 Z=0.77450000 Nb NPT= 781 R0=.000010000 RMT= 1.70 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.46400000 Y=0.34300000 Z=0.05000000 MULT= 4 ISPLIT= 8 -9: X=0.53600000 Y=0.65700000 Z=0.55000000 -9: X=0.03600000 Y=0.84300000 Z=0.55000000 -9: X=0.96400000 Y=0.15700000 Z=0.05000000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.54800000 Y=0.59600000 Z=0.03900000 MULT= 4 ISPLIT= 8 -10: X=0.45200000 Y=0.40400000 Z=0.53900000 -10: X=0.95200000 Y=0.09600000 Z=0.53900000 -10: X=0.04800000 Y=0.90400000 Z=0.03900000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.40100000 Y=0.12300000 Z=0.33400000 MULT= 4 ISPLIT= 8 -11: X=0.59900000 Y=0.87700000 Z=0.83400000 -11: X=0.09900000 Y=0.62300000 Z=0.83400000 -11: X=0.90100000 Y=0.37700000 Z=0.33400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.13800000 Y=0.81900000 Z=0.44400000 MULT= 4 ISPLIT= 8 -12: X=0.86200000 Y=0.18100000 Z=0.94400000 -12: X=0.36200000 Y=0.31900000 Z=0.94400000 -12: X=0.63800000 Y=0.68100000 Z=0.44400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.34100000 Y=0.39700000 Z=0.43300000 MULT= 4 ISPLIT= 8 -13: X=0.65900000 Y=0.60300000 Z=0.93300000 -13: X=0.15900000 Y=0.89700000 Z=0.93300000 -13: X=0.84100000 Y=0.10300000 Z=0.43300000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.20700000 Y=0.62300000 Z=0.15100000 MULT= 4 ISPLIT= 8 -14: X=0.79300000 Y=0.37700000 Z=0.65100000 -14: X=0.29300000 Y=0.12300000 Z=0.65100000 -14: X=0.70700000 Y=0.87700000 Z=0.15100000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.26000000 Y=0.33400000 Z=0.02600000 MULT= 4 ISPLIT= 8 -15: X=0.74000000 Y=0.66600000 Z=0.52600000 -15: X=0.24000000 Y=0.83400000 Z=0.52600000 -15: X=0.76000000 Y=0.16600000 Z=0.02600000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.23900000 Y=0.41300000 Z=0.52400000 MULT= 4 ISPLIT= 8 -16: X=0.76100000 Y=0.58700000 Z=0.02400000 -16: X=0.26100000 Y=0.91300000 Z=0.02400000 -16: X=0.73900000 Y=0.08700000 Z=0.52400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.19600000 Y=0.12500000 Z=0.31300000 MULT= 4 ISPLIT= 8 -17: X=0.80400000 Y=0.87500000 Z=0.81300000 -17: X=0.30400000 Y=0.62500000 Z=0.81300000 -17: X=0.69600000 Y=0.37500000 Z=0.31300000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.15900000 Y=0.35500000 Z=0.93400000 MULT= 4 ISPLIT= 8 -18: X=0.84100000 Y=0.64500000 Z=0.43400000 -18: X=0.34100000 Y=0.85500000 Z=0.43400000 -18: X=0.65900000 Y=0.14500000 Z=0.93400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.13600000 Y=0.43000000 Z=0.43900000 MULT= 4 ISPLIT= 8 -19: X=0.86400000 Y=0.57000000 Z=0.93900000 -19: X=0.36400000 Y=0.93000000 Z=0.93900000 -19: X=0.63600000 Y=0.07000000 Z=0.43900000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.09800000 Y=0.12500000 Z=0.67200000 MULT= 4 ISPLIT= 8 -20: X=0.90200000 Y=0.87500000 Z=0.17200000 -20: X=0.40200000 Y=0.62500000 Z=0.17200000 -20: X=0.59800000 Y=0.37500000 Z=0.67200000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.05600000 Y=0.33900000 Z=0.04500000 MULT= 4 ISPLIT= 8 -21: X=0.94400000 Y=0.66100000 Z=0.54500000 -21: X=0.44400000 Y=0.83900000 Z=0.54500000 -21: X=0.55600000 Y=0.16100000 Z=0.04500000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.03100000 Y=0.39600000 Z=0.56700000 MULT= 4 ISPLIT= 8 -22: X=0.96900000 Y=0.60400000 Z=0.06700000 -22: X=0.46900000 Y=0.89600000 Z=0.06700000 -22: X=0.53100000 Y=0.10400000 Z=0.56700000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000