P LATTICE,NONEQUIV.ATOMS 22 29 Pca21 MODE OF CALC=RELA unit=bohr 31.008516 20.106686 28.544313 90.000000 90.000000 90.000000 ATOM -1: X=0.66349000 Y=0.23900000 Z=0.01956000 MULT= 4 ISPLIT= 8 -1: X=0.33651000 Y=0.76100000 Z=0.51956000 -1: X=0.83651000 Y=0.23900000 Z=0.51956000 -1: X=0.16349000 Y=0.76100000 Z=0.01956000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08900000 Y=0.26440000 Z=0.34177000 MULT= 4 ISPLIT= 8 -2: X=0.91100000 Y=0.73560000 Z=0.84177000 -2: X=0.41100000 Y=0.26440000 Z=0.84177000 -2: X=0.58900000 Y=0.73560000 Z=0.34177000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52559000 Y=0.23680000 Z=0.30218000 MULT= 4 ISPLIT= 8 -3: X=0.47441000 Y=0.76320000 Z=0.80218000 -3: X=0.97441000 Y=0.23680000 Z=0.80218000 -3: X=0.02559000 Y=0.76320000 Z=0.30218000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22292000 Y=0.27890000 Z=0.04381000 MULT= 4 ISPLIT= 8 -4: X=0.77708000 Y=0.72110000 Z=0.54381000 -4: X=0.27708000 Y=0.27890000 Z=0.54381000 -4: X=0.72292000 Y=0.72110000 Z=0.04381000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30073000 Y=0.27460000 Z=0.28587000 MULT= 4 ISPLIT= 8 -5: X=0.69927000 Y=0.72540000 Z=0.78587000 -5: X=0.19927000 Y=0.27460000 Z=0.78587000 -5: X=0.80073000 Y=0.72540000 Z=0.28587000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42102000 Y=0.51520000 Z=0.39920000 MULT= 4 ISPLIT= 8 -6: X=0.57898000 Y=0.48480000 Z=0.89920000 -6: X=0.07898000 Y=0.51520000 Z=0.89920000 -6: X=0.92102000 Y=0.48480000 Z=0.39920000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.38999000 Y=0.51190000 Z=0.16006000 MULT= 4 ISPLIT= 8 -7: X=0.61001000 Y=0.48810000 Z=0.66006000 -7: X=0.11001000 Y=0.51190000 Z=0.66006000 -7: X=0.88999000 Y=0.48810000 Z=0.16006000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50788000 Y=0.26705000 Z=0.55365000 MULT= 4 ISPLIT= 8 -8: X=0.49212000 Y=0.73295000 Z=0.05365000 -8: X=0.99212000 Y=0.26705000 Z=0.05365000 -8: X=0.00788000 Y=0.73295000 Z=0.55365000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10669000 Y=0.02180000 Z=0.17345000 MULT= 4 ISPLIT= 8 -9: X=0.89331000 Y=0.97820000 Z=0.67345000 -9: X=0.39331000 Y=0.02180000 Z=0.67345000 -9: X=0.60669000 Y=0.97820000 Z=0.17345000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.41217000 Y=0.03750000 Z=0.43331000 MULT= 4 ISPLIT= 8 -10: X=0.58783000 Y=0.96250000 Z=0.93331000 -10: X=0.08783000 Y=0.03750000 Z=0.93331000 -10: X=0.91217000 Y=0.96250000 Z=0.43331000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.44941000 Y=0.23929000 Z=0.06983000 MULT= 4 ISPLIT= 8 -11: X=0.55059000 Y=0.76071000 Z=0.56983000 -11: X=0.05059000 Y=0.23929000 Z=0.56983000 -11: X=0.94941000 Y=0.76071000 Z=0.06983000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.66064000 Y=0.01430000 Z=0.45350000 MULT= 4 ISPLIT= 8 -12: X=0.33936000 Y=0.98570000 Z=0.95350000 -12: X=0.83936000 Y=0.01430000 Z=0.95350000 -12: X=0.16064000 Y=0.98570000 Z=0.45350000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.36137000 Y=0.00075000 Z=0.19390000 MULT= 4 ISPLIT= 8 -13: X=0.63863000 Y=0.99925000 Z=0.69390000 -13: X=0.13863000 Y=0.00075000 Z=0.69390000 -13: X=0.86137000 Y=0.99925000 Z=0.19390000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.76288000 Y=0.21913000 Z=0.29982000 MULT= 4 ISPLIT= 8 -14: X=0.23712000 Y=0.78087000 Z=0.79982000 -14: X=0.73712000 Y=0.21913000 Z=0.79982000 -14: X=0.26288000 Y=0.78087000 Z=0.29982000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.14504000 Y=0.52970000 Z=0.19048000 MULT= 4 ISPLIT= 8 -15: X=0.85496000 Y=0.47030000 Z=0.69048000 -15: X=0.35496000 Y=0.52970000 Z=0.69048000 -15: X=0.64504000 Y=0.47030000 Z=0.19048000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.17428000 Y=0.55770000 Z=0.43138000 MULT= 4 ISPLIT= 8 -16: X=0.82572000 Y=0.44230000 Z=0.93138000 -16: X=0.32572000 Y=0.55770000 Z=0.93138000 -16: X=0.67428000 Y=0.44230000 Z=0.43138000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.33860000 Y=0.46530000 Z=0.29610000 MULT= 4 ISPLIT= 8 -17: X=0.66140000 Y=0.53470000 Z=0.79610000 -17: X=0.16140000 Y=0.46530000 Z=0.79610000 -17: X=0.83860000 Y=0.53470000 Z=0.29610000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.43540000 Y=0.71020000 Z=0.19150000 MULT= 4 ISPLIT= 8 -18: X=0.56460000 Y=0.28980000 Z=0.69150000 -18: X=0.06460000 Y=0.71020000 Z=0.69150000 -18: X=0.93540000 Y=0.28980000 Z=0.19150000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.03440000 Y=0.06240000 Z=0.06110000 MULT= 4 ISPLIT= 8 -19: X=0.96560000 Y=0.93760000 Z=0.56110000 -19: X=0.46560000 Y=0.06240000 Z=0.56110000 -19: X=0.53440000 Y=0.93760000 Z=0.06110000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.41630000 Y=0.04610000 Z=0.05860000 MULT= 4 ISPLIT= 8 -20: X=0.58370000 Y=0.95390000 Z=0.55860000 -20: X=0.08370000 Y=0.04610000 Z=0.55860000 -20: X=0.91630000 Y=0.95390000 Z=0.05860000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.81930000 Y=0.19810000 Z=0.16130000 MULT= 4 ISPLIT= 8 -21: X=0.18070000 Y=0.80190000 Z=0.66130000 -21: X=0.68070000 Y=0.19810000 Z=0.66130000 -21: X=0.31930000 Y=0.80190000 Z=0.16130000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.22240000 Y=0.57570000 Z=0.30060000 MULT= 4 ISPLIT= 8 -22: X=0.77760000 Y=0.42430000 Z=0.80060000 -22: X=0.27760000 Y=0.57570000 Z=0.80060000 -22: X=0.72240000 Y=0.42430000 Z=0.30060000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000