B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 11.020883 21.369023 26.363569 90.000000 90.000000 90.000000 ATOM -1: X=0.26800000 Y=0.11900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.73200000 Y=0.88100000 Z=0.00000000 -1: X=0.73200000 Y=0.11900000 Z=0.50000000 -1: X=0.26800000 Y=0.88100000 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 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 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=0.27600000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.72400000 Z=0.75000000 -3: X=0.00000000 Y=0.27600000 Z=0.75000000 -3: X=0.00000000 Y=0.72400000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21800000 Y=0.13300000 Z=0.34400000 MULT= 8 ISPLIT= 8 -4: X=0.78200000 Y=0.86700000 Z=0.65600000 -4: X=0.21800000 Y=0.13300000 Z=0.65600000 -4: X=0.78200000 Y=0.86700000 Z=0.34400000 -4: X=0.78200000 Y=0.13300000 Z=0.84400000 -4: X=0.21800000 Y=0.86700000 Z=0.15600000 -4: X=0.78200000 Y=0.13300000 Z=0.15600000 -4: X=0.21800000 Y=0.86700000 Z=0.84400000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000