P LATTICE,NONEQUIV.ATOMS 22 4 P21 MODE OF CALC=RELA unit=bohr 27.474728 20.375027 10.591915 90.000000 90.000000 97.750000 ATOM -1: X=0.70690000 Y=0.09250000 Z=0.24300000 MULT= 2 ISPLIT= 8 -1: X=0.29310000 Y=0.90750000 Z=0.74300000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.45630000 Y=0.07890000 Z=0.23860000 MULT= 2 ISPLIT= 8 -2: X=0.54370000 Y=0.92110000 Z=0.73860000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37270000 Y=0.71990000 Z=0.25070000 MULT= 2 ISPLIT= 8 -3: X=0.62730000 Y=0.28010000 Z=0.75070000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.78090000 Y=0.43570000 Z=0.30350000 MULT= 2 ISPLIT= 8 -4: X=0.21910000 Y=0.56430000 Z=0.80350000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04710000 Y=0.40240000 Z=0.33260000 MULT= 2 ISPLIT= 8 -5: X=0.95290000 Y=0.59760000 Z=0.83260000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11530000 Y=0.73510000 Z=0.27280000 MULT= 2 ISPLIT= 8 -6: X=0.88470000 Y=0.26490000 Z=0.77280000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.30450000 Y=0.35040000 Z=0.23270000 MULT= 2 ISPLIT= 8 -7: X=0.69550000 Y=0.64960000 Z=0.73270000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.15050000 Y=0.20730000 Z=0.73790000 MULT= 2 ISPLIT= 8 -8: X=0.84950000 Y=0.79270000 Z=0.23790000 Bi NPT= 781 R0=.000005000 RMT= 2.05 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.94670000 Y=0.12410000 Z=0.21960000 MULT= 2 ISPLIT= 8 -9: X=0.05330000 Y=0.87590000 Z=0.71960000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.22480000 Y=0.04870000 Z=0.23930000 MULT= 2 ISPLIT= 8 -10: X=0.77520000 Y=0.95130000 Z=0.73930000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.38240000 Y=0.21750000 Z=0.73830000 MULT= 2 ISPLIT= 8 -11: X=0.61760000 Y=0.78250000 Z=0.23830000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.55370000 Y=0.39050000 Z=0.21810000 MULT= 2 ISPLIT= 8 -12: X=0.44630000 Y=0.60950000 Z=0.71810000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.74300000 Y=0.24000000 Z=0.49200000 MULT= 2 ISPLIT= 8 -13: X=0.25700000 Y=0.76000000 Z=0.99200000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.73300000 Y=0.25700000 Z=0.00300000 MULT= 2 ISPLIT= 8 -14: X=0.26700000 Y=0.74300000 Z=0.50300000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.58000000 Y=0.07900000 Z=0.47800000 MULT= 2 ISPLIT= 8 -15: X=0.42000000 Y=0.92100000 Z=0.97800000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.57800000 Y=0.08300000 Z=0.00800000 MULT= 2 ISPLIT= 8 -16: X=0.42200000 Y=0.91700000 Z=0.50800000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.09600000 Y=0.56600000 Z=0.51500000 MULT= 2 ISPLIT= 8 -17: X=0.90400000 Y=0.43400000 Z=0.01500000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.09200000 Y=0.58500000 Z=0.01300000 MULT= 2 ISPLIT= 8 -18: X=0.90800000 Y=0.41500000 Z=0.51300000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.28900000 Y=0.54100000 Z=0.18800000 MULT= 2 ISPLIT= 8 -19: X=0.71100000 Y=0.45900000 Z=0.68800000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.19600000 Y=0.34400000 Z=0.48300000 MULT= 2 ISPLIT= 8 -20: X=0.80400000 Y=0.65600000 Z=0.98300000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.19400000 Y=0.33300000 Z=0.98500000 MULT= 2 ISPLIT= 8 -21: X=0.80600000 Y=0.66700000 Z=0.48500000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.03900000 Y=0.30600000 Z=0.70000000 MULT= 2 ISPLIT= 8 -22: X=0.96100000 Y=0.69400000 Z=0.20000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000