CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 23.999522 10.676953 8.088028 90.000000 90.000000 77.470000 ATOM -1: X=0.65600000 Y=0.17900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.34400000 Y=0.82100000 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 -2: X=0.92400000 Y=0.29600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.07600000 Y=0.70400000 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 -3: X=0.72600000 Y=0.68000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.27400000 Y=0.32000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000