P LATTICE,NONEQUIV.ATOMS 4 33 Pna21 MODE OF CALC=RELA unit=bohr 10.429399 13.607918 10.017438 90.000000 90.000000 90.000000 ATOM -1: X=0.09000000 Y=0.62600000 Z=0.00600000 MULT= 4 ISPLIT= 8 -1: X=0.91000000 Y=0.37400000 Z=0.50600000 -1: X=0.41000000 Y=0.12600000 Z=0.50600000 -1: X=0.59000000 Y=0.87400000 Z=0.00600000 Na NPT= 781 R0=.000100000 RMT= 2.00 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06100000 Y=0.12300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.93900000 Y=0.87700000 Z=0.50000000 -2: X=0.43900000 Y=0.62300000 Z=0.50000000 -2: X=0.56100000 Y=0.37700000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 1.72 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39500000 Y=0.17300000 Z=0.06400000 MULT= 4 ISPLIT= 8 -3: X=0.60500000 Y=0.82700000 Z=0.56400000 -3: X=0.10500000 Y=0.67300000 Z=0.56400000 -3: X=0.89500000 Y=0.32700000 Z=0.06400000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.06000000 Y=0.10200000 Z=0.67200000 MULT= 4 ISPLIT= 8 -4: X=0.94000000 Y=0.89800000 Z=0.17200000 -4: X=0.44000000 Y=0.60200000 Z=0.17200000 -4: X=0.56000000 Y=0.39800000 Z=0.67200000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000