P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 20.376917 9.295563 9.172731 90.000000 90.000000 91.300000 ATOM -1: X=0.74130000 Y=0.24250000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.25870000 Y=0.75750000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50100000 Y=0.80380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.49900000 Y=0.19620000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.49 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12720000 Y=0.25380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.87280000 Y=0.74620000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.49 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00010000 Y=0.74940000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.99990000 Y=0.25060000 Z=0.75000000 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 -5: X=0.38160000 Y=0.28550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.61840000 Y=0.71450000 Z=0.75000000 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