P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 20.979740 9.257768 9.038560 90.000000 90.000000 91.160000 ATOM -1: X=0.74408000 Y=0.23780000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.25592000 Y=0.76220000 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=0.50088000 Y=0.81120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.49912000 Y=0.18880000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13405000 Y=0.24791000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.86595000 Y=0.75209000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00109000 Y=0.74750000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.99891000 Y=0.25250000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.47 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37584000 Y=0.30430000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.62416000 Y=0.69570000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.47 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000