CXZ LATTICE,NONEQUIV.ATOMS 14 5 B2 MODE OF CALC=RELA unit=bohr 19.483643 13.980194 21.346346 90.000000 90.000000 52.412000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.10076000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.29 Z: 47.00000 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=0.52570000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.29 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.72658000 Y=0.53042000 Z=0.33885000 MULT= 2 ISPLIT= 8 -3: X=0.27342000 Y=0.46958000 Z=0.33885000 Mo NPT= 781 R0=.000010000 RMT= 1.67 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 -4: X=0.00000000 Y=0.00000000 Z=0.00065000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 1.67 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 -5: X=0.00000000 Y=0.50000000 Z=0.59182000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.87 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 -6: X=0.72228000 Y=0.00208000 Z=0.25647000 MULT= 2 ISPLIT= 8 -6: X=0.27772000 Y=0.99792000 Z=0.25647000 Te NPT= 781 R0=.000010000 RMT= 1.87 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 -7: X=0.66190000 Y=0.43850000 Z=0.20080000 MULT= 2 ISPLIT= 8 -7: X=0.33810000 Y=0.56150000 Z=0.20080000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.60450000 Y=0.16050000 Z=0.11540000 MULT= 2 ISPLIT= 8 -8: X=0.39550000 Y=0.83950000 Z=0.11540000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.77360000 Y=0.24100000 Z=0.71040000 MULT= 2 ISPLIT= 8 -9: X=0.22640000 Y=0.75900000 Z=0.71040000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.52680000 Y=0.16330000 Z=0.34820000 MULT= 2 ISPLIT= 8 -10: X=0.47320000 Y=0.83670000 Z=0.34820000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.69070000 Y=0.39240000 Z=0.43980000 MULT= 2 ISPLIT= 8 -11: X=0.30930000 Y=0.60760000 Z=0.43980000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.93300000 Y=0.34960000 Z=0.32760000 MULT= 2 ISPLIT= 8 -12: X=0.06700000 Y=0.65040000 Z=0.32760000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.28370000 Y=0.25640000 Z=0.45050000 MULT= 2 ISPLIT= 8 -13: X=0.71630000 Y=0.74360000 Z=0.45050000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.55320000 Y=0.12600000 Z=0.59620000 MULT= 2 ISPLIT= 8 -14: X=0.44680000 Y=0.87400000 Z=0.59620000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000