CXZ LATTICE,NONEQUIV.ATOMS 17 12 B2/m MODE OF CALC=RELA unit=bohr 53.277049 31.790863 9.246808 90.000000 90.000000 89.164000 ATOM -1: X=0.65590000 Y=0.10074000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.34410000 Y=0.89926000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38221000 Y=0.16073000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.61779000 Y=0.83927000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.99120000 Y=0.36783000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00880000 Y=0.63217000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.85441000 Y=0.53361000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.14559000 Y=0.46639000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.74679000 Y=0.29695000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.25321000 Y=0.70305000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.62846000 Y=0.61248000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.37154000 Y=0.38752000 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 -8: X=0.93994000 Y=0.84141000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.06006000 Y=0.15859000 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 -9: X=0.79808000 Y=0.04044000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.20192000 Y=0.95956000 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 -10: X=0.59477000 Y=0.31480000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.40523000 Y=0.68520000 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 -11: X=0.50904000 Y=0.20987000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.49096000 Y=0.79013000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -12: X=0.55963000 Y=0.48226000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.44037000 Y=0.51774000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -13: X=0.90643000 Y=0.01211000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.09357000 Y=0.98789000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -14: X=0.85067000 Y=0.73809000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.14933000 Y=0.26191000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -15: X=0.87000000 Y=0.30210000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.13000000 Y=0.69790000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -16: X=0.25795000 Y=0.11664000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.74205000 Y=0.88336000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -17: X=0.72810000 Y=0.54068000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.27190000 Y=0.45932000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000