P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 25.511303 14.836240 12.029997 90.000000 90.000000 90.000000 ATOM -1: X=0.40715000 Y=0.25000000 Z=0.72270000 MULT= 4 ISPLIT= 8 -1: X=0.59285000 Y=0.75000000 Z=0.27730000 -1: X=0.90715000 Y=0.25000000 Z=0.77730000 -1: X=0.09285000 Y=0.75000000 Z=0.22270000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33171000 Y=0.01550000 Z=0.25421000 MULT= 8 ISPLIT= 8 -2: X=0.66829000 Y=0.98450000 Z=0.74579000 -2: X=0.83171000 Y=0.01550000 Z=0.24579000 -2: X=0.16829000 Y=0.98450000 Z=0.75421000 -2: X=0.16829000 Y=0.51550000 Z=0.75421000 -2: X=0.83171000 Y=0.48450000 Z=0.24579000 -2: X=0.66829000 Y=0.51550000 Z=0.74579000 -2: X=0.33171000 Y=0.48450000 Z=0.25421000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07089000 Y=0.25000000 Z=0.25245000 MULT= 4 ISPLIT= 8 -3: X=0.92911000 Y=0.75000000 Z=0.74755000 -3: X=0.57089000 Y=0.25000000 Z=0.24755000 -3: X=0.42911000 Y=0.75000000 Z=0.75245000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.41137000 Y=0.25000000 Z=0.08934000 MULT= 4 ISPLIT= 8 -4: X=0.58863000 Y=0.75000000 Z=0.91066000 -4: X=0.91137000 Y=0.25000000 Z=0.41066000 -4: X=0.08863000 Y=0.75000000 Z=0.58934000 Ge NPT= 781 R0=.000050000 RMT= 2.19 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23050000 Y=0.25000000 Z=0.50520000 MULT= 4 ISPLIT= 8 -5: X=0.76950000 Y=0.75000000 Z=0.49480000 -5: X=0.73050000 Y=0.25000000 Z=0.99480000 -5: X=0.26950000 Y=0.75000000 Z=0.00520000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000