CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 35.905363 12.568757 12.655496 90.000000 90.000000 86.065000 ATOM -1: X=0.79810000 Y=0.19990000 Z=0.09870000 MULT= 4 ISPLIT= 8 -1: X=0.20190000 Y=0.80010000 Z=0.90130000 -1: X=0.20190000 Y=0.30010000 Z=0.09870000 -1: X=0.79810000 Y=0.69990000 Z=0.90130000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.25000000 Z=0.27860000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.72140000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.57745000 Y=0.22799000 Z=0.29279000 MULT= 4 ISPLIT= 8 -3: X=0.42255000 Y=0.77201000 Z=0.70721000 -3: X=0.42255000 Y=0.27201000 Z=0.29279000 -3: X=0.57745000 Y=0.72799000 Z=0.70721000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.84791000 Y=0.01422000 Z=0.51916000 MULT= 4 ISPLIT= 8 -4: X=0.15209000 Y=0.98578000 Z=0.48084000 -4: X=0.15209000 Y=0.48578000 Z=0.51916000 -4: X=0.84791000 Y=0.51422000 Z=0.48084000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000