CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 11.431331 26.498496 11.000474 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.39710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.60290000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.06890000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.93110000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.39 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25100000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.74900000 Y=0.00000000 Z=0.00000000 -3: X=0.25100000 Y=0.00000000 Z=0.50000000 -3: X=0.74900000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.96 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.74800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.25200000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000