P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.702782 8.386605 31.939773 90.000000 90.000000 90.000000 ATOM -1: X=0.15876000 Y=0.25000000 Z=0.84644000 MULT= 4 ISPLIT= 8 -1: X=0.84124000 Y=0.75000000 Z=0.15356000 -1: X=0.65876000 Y=0.25000000 Z=0.65356000 -1: X=0.34124000 Y=0.75000000 Z=0.34644000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.27700000 Y=0.25000000 Z=0.68639000 MULT= 4 ISPLIT= 8 -2: X=0.72300000 Y=0.75000000 Z=0.31361000 -2: X=0.77700000 Y=0.25000000 Z=0.81361000 -2: X=0.22300000 Y=0.75000000 Z=0.18639000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 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 -3: X=0.22783000 Y=0.25000000 Z=0.43565000 MULT= 4 ISPLIT= 8 -3: X=0.77217000 Y=0.75000000 Z=0.56435000 -3: X=0.72783000 Y=0.25000000 Z=0.06435000 -3: X=0.27217000 Y=0.75000000 Z=0.93565000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 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 -4: X=0.15840000 Y=0.25000000 Z=0.06218000 MULT= 4 ISPLIT= 8 -4: X=0.84160000 Y=0.75000000 Z=0.93782000 -4: X=0.65840000 Y=0.25000000 Z=0.43782000 -4: X=0.34160000 Y=0.75000000 Z=0.56218000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00871000 Y=0.25000000 Z=0.27845000 MULT= 4 ISPLIT= 8 -5: X=0.99129000 Y=0.75000000 Z=0.72155000 -5: X=0.50871000 Y=0.25000000 Z=0.22155000 -5: X=0.49129000 Y=0.75000000 Z=0.77845000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.01350000 Y=0.25000000 Z=0.56760000 MULT= 4 ISPLIT= 8 -6: X=0.98650000 Y=0.75000000 Z=0.43240000 -6: X=0.51350000 Y=0.25000000 Z=0.93240000 -6: X=0.48650000 Y=0.75000000 Z=0.06760000 Li NPT= 781 R0=.000100000 RMT= 2.17 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000