CXY LATTICE,NONEQUIV.ATOMS 5 64 Cmca MODE OF CALC=RELA unit=bohr 20.653951 26.765892 11.113101 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.35758000 Z=0.03559000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.64242000 Z=0.96441000 -1: X=0.00000000 Y=0.85758000 Z=0.46441000 -1: X=0.00000000 Y=0.14242000 Z=0.53559000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.27287000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.72713000 Z=0.75000000 -2: X=0.25000000 Y=0.77287000 Z=0.25000000 -2: X=0.75000000 Y=0.22713000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.38 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.47629000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.52371000 Z=0.75000000 -3: X=0.25000000 Y=0.97629000 Z=0.25000000 -3: X=0.75000000 Y=0.02371000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.38 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.38 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.16875000 Y=0.12426000 Z=0.05896000 MULT= 8 ISPLIT= 8 -5: X=0.83125000 Y=0.87574000 Z=0.94104000 -5: X=0.16875000 Y=0.62426000 Z=0.44104000 -5: X=0.83125000 Y=0.37574000 Z=0.55896000 -5: X=0.83125000 Y=0.12426000 Z=0.05896000 -5: X=0.16875000 Y=0.87574000 Z=0.94104000 -5: X=0.83125000 Y=0.62426000 Z=0.44104000 -5: X=0.16875000 Y=0.37574000 Z=0.55896000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000