P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.146112 14.146112 8.420431 90.000000 90.000000 90.000000 ATOM -1: X=0.17790000 Y=0.67790000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.82210000 Y=0.32210000 Z=0.50000000 -1: X=0.32210000 Y=0.17790000 Z=0.50000000 -1: X=0.67790000 Y=0.82210000 Z=0.50000000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.61987000 Y=0.11987000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.38013000 Y=0.88013000 Z=0.00000000 -3: X=0.88013000 Y=0.61987000 Z=0.00000000 -3: X=0.11987000 Y=0.38013000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.38 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000