P LATTICE,NONEQUIV.ATOMS 5 19 P212121 MODE OF CALC=RELA unit=bohr 8.654946 10.733644 24.112905 90.000000 90.000000 90.000000 ATOM -1: X=0.27600000 Y=0.31300000 Z=0.35900000 MULT= 4 ISPLIT= 8 -1: X=0.22400000 Y=0.68700000 Z=0.85900000 -1: X=0.77600000 Y=0.18700000 Z=0.64100000 -1: X=0.72400000 Y=0.81300000 Z=0.14100000 Ba NPT= 781 R0=.000010000 RMT= 2.46 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=0.17500000 Y=0.31000000 Z=0.07500000 MULT= 4 ISPLIT= 8 -2: X=0.32500000 Y=0.69000000 Z=0.57500000 -2: X=0.67500000 Y=0.19000000 Z=0.92500000 -2: X=0.82500000 Y=0.81000000 Z=0.42500000 Ge NPT= 781 R0=.000050000 RMT= 1.68 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.76700000 Y=0.27000000 Z=0.06000000 MULT= 4 ISPLIT= 8 -3: X=0.73300000 Y=0.73000000 Z=0.56000000 -3: X=0.26700000 Y=0.23000000 Z=0.94000000 -3: X=0.23300000 Y=0.77000000 Z=0.44000000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23800000 Y=0.11500000 Z=0.17400000 MULT= 4 ISPLIT= 8 -4: X=0.26200000 Y=0.88500000 Z=0.67400000 -4: X=0.73800000 Y=0.38500000 Z=0.82600000 -4: X=0.76200000 Y=0.61500000 Z=0.32600000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23000000 Y=0.60600000 Z=0.09000000 MULT= 4 ISPLIT= 8 -5: X=0.27000000 Y=0.39400000 Z=0.59000000 -5: X=0.73000000 Y=0.89400000 Z=0.91000000 -5: X=0.77000000 Y=0.10600000 Z=0.41000000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000