P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.482861 14.482861 8.409281 90.000000 90.000000 90.000000 ATOM -1: X=0.18030000 Y=0.68030000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.81970000 Y=0.31970000 Z=0.50000000 -1: X=0.31970000 Y=0.18030000 Z=0.50000000 -1: X=0.68030000 Y=0.81970000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61700000 Y=0.11700000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.38300000 Y=0.88300000 Z=0.00000000 -2: X=0.88300000 Y=0.61700000 Z=0.00000000 -2: X=0.11700000 Y=0.38300000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000