B LATTICE,NONEQUIV.ATOMS 3 217 I-43m MODE OF CALC=RELA unit=bohr 14.388375 14.388375 14.388375 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.13660000 Y=0.13660000 Z=0.13660000 MULT= 4 ISPLIT= 4 -2: X=0.13660000 Y=0.86340000 Z=0.86340000 -2: X=0.86340000 Y=0.86340000 Z=0.13660000 -2: X=0.86340000 Y=0.13660000 Z=0.86340000 Pt NPT= 781 R0=.000005000 RMT= 2.30 Z: 78.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.31360000 Y=0.31360000 Z=0.31360000 MULT= 4 ISPLIT= 4 -3: X=0.31360000 Y=0.68640000 Z=0.68640000 -3: X=0.68640000 Y=0.68640000 Z=0.31360000 -3: X=0.68640000 Y=0.31360000 Z=0.68640000 Ge NPT= 781 R0=.000050000 RMT= 2.08 Z: 32.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503