CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 15.594020 21.595790 15.087573 90.000000 90.000000 89.260000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.60530000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.39470000 Sr NPT= 781 R0=.000010000 RMT= 2.38 Z: 38.00000 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=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.78790000 Y=0.25020000 Z=0.29400000 MULT= 4 ISPLIT= 8 -4: X=0.21210000 Y=0.74980000 Z=0.70600000 -4: X=0.21210000 Y=0.24980000 Z=0.29400000 -4: X=0.78790000 Y=0.75020000 Z=0.70600000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -5: X=0.86200000 Y=0.44900000 Z=0.25200000 MULT= 4 ISPLIT= 8 -5: X=0.13800000 Y=0.55100000 Z=0.74800000 -5: X=0.13800000 Y=0.05100000 Z=0.25200000 -5: X=0.86200000 Y=0.94900000 Z=0.74800000 P NPT= 781 R0=.000100000 RMT= 1.88 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.74900000 Y=0.05300000 Z=0.36600000 MULT= 4 ISPLIT= 8 -6: X=0.25100000 Y=0.94700000 Z=0.63400000 -6: X=0.25100000 Y=0.44700000 Z=0.36600000 -6: X=0.74900000 Y=0.55300000 Z=0.63400000 P NPT= 781 R0=.000100000 RMT= 1.88 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.89000000 Y=0.19400000 Z=0.02400000 MULT= 4 ISPLIT= 8 -7: X=0.11000000 Y=0.80600000 Z=0.97600000 -7: X=0.11000000 Y=0.30600000 Z=0.02400000 -7: X=0.89000000 Y=0.69400000 Z=0.97600000 P NPT= 781 R0=.000100000 RMT= 1.88 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000