CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 23.816218 21.983373 9.874575 90.000000 90.000000 81.304000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.15729000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.84271000 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 -2: X=0.86334000 Y=0.55731000 Z=0.18650000 MULT= 4 ISPLIT= 8 -2: X=0.13666000 Y=0.44269000 Z=0.81350000 -2: X=0.13666000 Y=0.94269000 Z=0.18650000 -2: X=0.86334000 Y=0.05731000 Z=0.81350000 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 -3: X=0.73158000 Y=0.14764000 Z=0.30740000 MULT= 4 ISPLIT= 8 -3: X=0.26842000 Y=0.85236000 Z=0.69260000 -3: X=0.26842000 Y=0.35236000 Z=0.30740000 -3: X=0.73158000 Y=0.64764000 Z=0.69260000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.73730000 Y=0.52670000 Z=0.00790000 MULT= 4 ISPLIT= 8 -4: X=0.26270000 Y=0.47330000 Z=0.99210000 -4: X=0.26270000 Y=0.97330000 Z=0.00790000 -4: X=0.73730000 Y=0.02670000 Z=0.99210000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -5: X=0.88550000 Y=0.13660000 Z=0.13270000 MULT= 4 ISPLIT= 8 -5: X=0.11450000 Y=0.86340000 Z=0.86730000 -5: X=0.11450000 Y=0.36340000 Z=0.13270000 -5: X=0.88550000 Y=0.63660000 Z=0.86730000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -6: X=0.58030000 Y=0.14670000 Z=0.43270000 MULT= 4 ISPLIT= 8 -6: X=0.41970000 Y=0.85330000 Z=0.56730000 -6: X=0.41970000 Y=0.35330000 Z=0.43270000 -6: X=0.58030000 Y=0.64670000 Z=0.56730000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -7: X=0.70000000 Y=0.30840000 Z=0.14480000 MULT= 4 ISPLIT= 8 -7: X=0.30000000 Y=0.69160000 Z=0.85520000 -7: X=0.30000000 Y=0.19160000 Z=0.14480000 -7: X=0.70000000 Y=0.80840000 Z=0.85520000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000