P LATTICE,NONEQUIV.ATOMS 21 4 P21 MODE OF CALC=RELA unit=bohr 18.901041 14.857027 18.500419 90.000000 90.000000111.120000 ATOM -1: X=0.26860000 Y=0.10140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.73140000 Y=0.89860000 Z=0.75000000 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=0.13280000 Y=0.31880000 Z=0.87870000 MULT= 2 ISPLIT= 8 -2: X=0.86720000 Y=0.68120000 Z=0.37870000 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=0.69650000 Y=0.32660000 Z=0.05390000 MULT= 2 ISPLIT= 8 -3: X=0.30350000 Y=0.67340000 Z=0.55390000 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=0.49830000 Y=0.26530000 Z=0.65070000 MULT= 2 ISPLIT= 8 -4: X=0.50170000 Y=0.73470000 Z=0.15070000 Hg NPT= 781 R0=.000005000 RMT= 2.17 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.94880000 Y=0.23650000 Z=0.42900000 MULT= 2 ISPLIT= 8 -5: X=0.05120000 Y=0.76350000 Z=0.92900000 Hg NPT= 781 R0=.000005000 RMT= 2.17 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.51900000 Y=0.51900000 Z=0.30500000 MULT= 2 ISPLIT= 8 -6: X=0.48100000 Y=0.48100000 Z=0.80500000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.60900000 Y=0.09300000 Z=0.39200000 MULT= 2 ISPLIT= 8 -7: X=0.39100000 Y=0.90700000 Z=0.89200000 S NPT= 781 R0=.000100000 RMT= 1.30 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.11000000 Y=0.02800000 Z=0.59600000 MULT= 2 ISPLIT= 8 -8: X=0.89000000 Y=0.97200000 Z=0.09600000 S NPT= 781 R0=.000100000 RMT= 1.30 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.14100000 Y=0.54900000 Z=0.21000000 MULT= 2 ISPLIT= 8 -9: X=0.85900000 Y=0.45100000 Z=0.71000000 S NPT= 781 R0=.000100000 RMT= 1.30 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.55100000 Y=0.03600000 Z=0.25400000 MULT= 2 ISPLIT= 8 -10: X=0.44900000 Y=0.96400000 Z=0.75400000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.73300000 Y=0.26600000 Z=0.38300000 MULT= 2 ISPLIT= 8 -11: X=0.26700000 Y=0.73400000 Z=0.88300000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.48700000 Y=0.13100000 Z=0.46300000 MULT= 2 ISPLIT= 8 -12: X=0.51300000 Y=0.86900000 Z=0.96300000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.35200000 Y=0.04000000 Z=0.96300000 MULT= 2 ISPLIT= 8 -13: X=0.64800000 Y=0.96000000 Z=0.46300000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.03500000 Y=0.97300000 Z=0.05400000 MULT= 2 ISPLIT= 8 -14: X=0.96500000 Y=0.02700000 Z=0.55400000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.85500000 Y=0.10400000 Z=0.01600000 MULT= 2 ISPLIT= 8 -15: X=0.14500000 Y=0.89600000 Z=0.51600000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.91200000 Y=0.01900000 Z=0.24200000 MULT= 2 ISPLIT= 8 -16: X=0.08800000 Y=0.98100000 Z=0.74200000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.21300000 Y=0.21600000 Z=0.57700000 MULT= 2 ISPLIT= 8 -17: X=0.78700000 Y=0.78400000 Z=0.07700000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.19000000 Y=0.41000000 Z=0.15500000 MULT= 2 ISPLIT= 8 -18: X=0.81000000 Y=0.59000000 Z=0.65500000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.26000000 Y=0.73000000 Z=0.21900000 MULT= 2 ISPLIT= 8 -19: X=0.74000000 Y=0.27000000 Z=0.71900000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.08700000 Y=0.49900000 Z=0.35400000 MULT= 2 ISPLIT= 8 -20: X=0.91300000 Y=0.50100000 Z=0.85400000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.02100000 Y=0.56400000 Z=0.13400000 MULT= 2 ISPLIT= 8 -21: X=0.97900000 Y=0.43600000 Z=0.63400000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000