B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 12.598804 24.585337 29.082885 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 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=0.27189000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.72811000 Z=0.75000000 -2: X=0.00000000 Y=0.27189000 Z=0.75000000 -2: X=0.00000000 Y=0.72811000 Z=0.25000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.22645000 Y=0.13029000 Z=0.35925000 MULT= 8 ISPLIT= 8 -3: X=0.77355000 Y=0.86971000 Z=0.64075000 -3: X=0.22645000 Y=0.13029000 Z=0.64075000 -3: X=0.77355000 Y=0.86971000 Z=0.35925000 -3: X=0.77355000 Y=0.13029000 Z=0.85925000 -3: X=0.22645000 Y=0.86971000 Z=0.14075000 -3: X=0.77355000 Y=0.13029000 Z=0.14075000 -3: X=0.22645000 Y=0.86971000 Z=0.85925000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26884000 Y=0.12205000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.73116000 Y=0.87795000 Z=0.00000000 -4: X=0.73116000 Y=0.12205000 Z=0.50000000 -4: X=0.26884000 Y=0.87795000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000