B LATTICE,NONEQUIV.ATOMS 5 108 I4cm MODE OF CALC=RELA unit=bohr 14.601914 14.601914 28.017080 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00110000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50110000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25070000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.75070000 Ge NPT= 781 R0=.000050000 RMT= 2.43 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=0.67820000 Y=0.17820000 Z=0.36090000 MULT= 4 ISPLIT= 8 -3: X=0.82180000 Y=0.67820000 Z=0.36090000 -3: X=0.32180000 Y=0.82180000 Z=0.36090000 -3: X=0.17820000 Y=0.32180000 Z=0.36090000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17810000 Y=0.67810000 Z=0.14090000 MULT= 4 ISPLIT= 8 -4: X=0.32190000 Y=0.17810000 Z=0.14090000 -4: X=0.82190000 Y=0.32190000 Z=0.14090000 -4: X=0.67810000 Y=0.82190000 Z=0.14090000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.61830000 Y=0.11830000 Z=0.00080000 MULT= 4 ISPLIT= 8 -5: X=0.88170000 Y=0.61830000 Z=0.00080000 -5: X=0.38170000 Y=0.88170000 Z=0.00080000 -5: X=0.11830000 Y=0.38170000 Z=0.00080000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000