CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 24.258792 10.467382 9.206935 90.000000 90.000000 76.732000 ATOM -1: X=0.85940000 Y=0.27070000 Z=0.25530000 MULT= 4 ISPLIT= 8 -1: X=0.14060000 Y=0.72930000 Z=0.74470000 -1: X=0.14060000 Y=0.22930000 Z=0.25530000 -1: X=0.85940000 Y=0.77070000 Z=0.74470000 Ta NPT= 781 R0=.000005000 RMT= 1.72 Z: 73.00000 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=0.25000000 Z=0.39810000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.60190000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -3: X=0.88920000 Y=0.01640000 Z=0.04890000 MULT= 4 ISPLIT= 8 -3: X=0.11080000 Y=0.98360000 Z=0.95110000 -3: X=0.11080000 Y=0.48360000 Z=0.04890000 -3: X=0.88920000 Y=0.51640000 Z=0.95110000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -4: X=0.70540000 Y=0.37230000 Z=0.06920000 MULT= 4 ISPLIT= 8 -4: X=0.29460000 Y=0.62770000 Z=0.93080000 -4: X=0.29460000 Y=0.12770000 Z=0.06920000 -4: X=0.70540000 Y=0.87230000 Z=0.93080000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000