P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 20.352350 7.228202 8.294008 90.000000 90.000000 90.000000 ATOM -1: X=0.12100000 Y=0.25000000 Z=0.38800000 MULT= 4 ISPLIT= 8 -1: X=0.87900000 Y=0.75000000 Z=0.61200000 -1: X=0.62100000 Y=0.25000000 Z=0.11200000 -1: X=0.37900000 Y=0.75000000 Z=0.88800000 Ge NPT= 781 R0=.000050000 RMT= 2.39 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 -2: X=0.35300000 Y=0.25000000 Z=0.50200000 MULT= 4 ISPLIT= 8 -2: X=0.64700000 Y=0.75000000 Z=0.49800000 -2: X=0.85300000 Y=0.25000000 Z=0.99800000 -2: X=0.14700000 Y=0.75000000 Z=0.00200000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000