CXZ LATTICE,NONEQUIV.ATOMS 14 5 B2 MODE OF CALC=RELA unit=bohr 19.468903 13.865488 21.291166 90.000000 90.000000 52.454000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.93410000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 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=0.52290000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.01139000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.78130000 Y=0.49773000 Z=0.17320000 MULT= 2 ISPLIT= 8 -4: X=0.21870000 Y=0.50227000 Z=0.17320000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.42029000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.72691000 Y=0.02824000 Z=0.75908000 MULT= 2 ISPLIT= 8 -6: X=0.27309000 Y=0.97176000 Z=0.75908000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83640000 Y=0.06860000 Z=0.12270000 MULT= 2 ISPLIT= 8 -7: X=0.16360000 Y=0.93140000 Z=0.12270000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -8: X=0.90090000 Y=0.33830000 Z=0.03300000 MULT= 2 ISPLIT= 8 -8: X=0.09910000 Y=0.66170000 Z=0.03300000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -9: X=0.97190000 Y=0.33770000 Z=0.26730000 MULT= 2 ISPLIT= 8 -9: X=0.02810000 Y=0.66230000 Z=0.26730000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -10: X=0.73300000 Y=0.24640000 Z=0.62930000 MULT= 2 ISPLIT= 8 -10: X=0.26700000 Y=0.75360000 Z=0.62930000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.78160000 Y=0.76010000 Z=0.37170000 MULT= 2 ISPLIT= 8 -11: X=0.21840000 Y=0.23990000 Z=0.37170000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.95030000 Y=0.36450000 Z=0.51380000 MULT= 2 ISPLIT= 8 -12: X=0.04970000 Y=0.63550000 Z=0.51380000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.56420000 Y=0.16160000 Z=0.25130000 MULT= 2 ISPLIT= 8 -13: X=0.43580000 Y=0.83840000 Z=0.25130000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.80900000 Y=0.10760000 Z=0.36260000 MULT= 2 ISPLIT= 8 -14: X=0.19100000 Y=0.89240000 Z=0.36260000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000