CXZ LATTICE,NONEQUIV.ATOMS 20 12 B2/m MODE OF CALC=RELA unit=bohr 54.424113 35.103553 13.061787 90.000000 90.000000 62.950000 ATOM -1: X=0.88923000 Y=0.14304000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.11077000 Y=0.85696000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.81073000 Y=0.07686000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.18927000 Y=0.92314000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.82987000 Y=0.66021000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.17013000 Y=0.33979000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.92055000 Y=0.70031000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.07945000 Y=0.29969000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.68662000 Y=0.19346000 Z=0.26330000 MULT= 4 ISPLIT= 8 -5: X=0.31338000 Y=0.80654000 Z=0.73670000 -5: X=0.31338000 Y=0.80654000 Z=0.26330000 -5: X=0.68662000 Y=0.19346000 Z=0.73670000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.58618000 Y=0.01719000 Z=0.25810000 MULT= 4 ISPLIT= 8 -6: X=0.41382000 Y=0.98281000 Z=0.74190000 -6: X=0.41382000 Y=0.98281000 Z=0.25810000 -6: X=0.58618000 Y=0.01719000 Z=0.74190000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.65384000 Y=0.51278000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.34616000 Y=0.48722000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.86045000 Y=0.33489000 Z=0.27050000 MULT= 4 ISPLIT= 8 -8: X=0.13955000 Y=0.66511000 Z=0.72950000 -8: X=0.13955000 Y=0.66511000 Z=0.27050000 -8: X=0.86045000 Y=0.33489000 Z=0.72950000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.45159000 Y=0.34191000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.54841000 Y=0.65809000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.13360000 Y=0.11220000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.86640000 Y=0.88780000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.71030000 Y=0.00280000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.28970000 Y=0.99720000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.98540000 Y=0.21960000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.01460000 Y=0.78040000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.57700000 Y=0.19430000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.42300000 Y=0.80570000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.31220000 Y=0.18720000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.68780000 Y=0.81280000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.77420000 Y=0.52650000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.22580000 Y=0.47350000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.45580000 Y=0.13020000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.54420000 Y=0.86980000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.75010000 Y=0.31110000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.24990000 Y=0.68890000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.92920000 Y=0.44680000 Z=0.00000000 MULT= 2 ISPLIT= 8 -19: X=0.07080000 Y=0.55320000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.58610000 Y=0.39240000 Z=0.00000000 MULT= 2 ISPLIT= 8 -20: X=0.41390000 Y=0.60760000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000