CXZ LATTICE,NONEQUIV.ATOMS 2 12 B2/m MODE OF CALC=RELA unit=bohr 12.972970 13.311231 7.487095 90.000000 90.000000 71.020000 ATOM -1: X=0.63000000 Y=0.11100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.37000000 Y=0.88900000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.90200000 Y=0.29400000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.09800000 Y=0.70600000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.37 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000