CXY LATTICE,NONEQUIV.ATOMS 11 20 C2221 MODE OF CALC=RELA unit=bohr 14.891042 23.083005 19.449061 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42580000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.57420000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.87550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.12450000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.22190000 Y=0.14010000 Z=0.42590000 MULT= 4 ISPLIT= 8 -3: X=0.77810000 Y=0.85990000 Z=0.92590000 -3: X=0.22190000 Y=0.85990000 Z=0.57410000 -3: X=0.77810000 Y=0.14010000 Z=0.07410000 Nb NPT= 781 R0=.000010000 RMT= 1.85 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27350000 Y=0.14180000 Z=0.07550000 MULT= 4 ISPLIT= 8 -4: X=0.72650000 Y=0.85820000 Z=0.57550000 -4: X=0.27350000 Y=0.85820000 Z=0.92450000 -4: X=0.72650000 Y=0.14180000 Z=0.42450000 Nb NPT= 781 R0=.000010000 RMT= 1.85 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.21200000 Y=0.08200000 Z=0.25700000 MULT= 4 ISPLIT= 8 -5: X=0.78800000 Y=0.91800000 Z=0.75700000 -5: X=0.21200000 Y=0.91800000 Z=0.74300000 -5: X=0.78800000 Y=0.08200000 Z=0.24300000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.52500000 Y=0.15900000 Z=0.11400000 MULT= 4 ISPLIT= 8 -6: X=0.47500000 Y=0.84100000 Z=0.61400000 -6: X=0.52500000 Y=0.84100000 Z=0.88600000 -6: X=0.47500000 Y=0.15900000 Z=0.38600000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.20900000 Y=0.29800000 Z=0.11400000 MULT= 4 ISPLIT= 8 -7: X=0.79100000 Y=0.70200000 Z=0.61400000 -7: X=0.20900000 Y=0.70200000 Z=0.88600000 -7: X=0.79100000 Y=0.29800000 Z=0.38600000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00800000 Y=0.12000000 Z=0.03400000 MULT= 4 ISPLIT= 8 -8: X=0.99200000 Y=0.88000000 Z=0.53400000 -8: X=0.00800000 Y=0.88000000 Z=0.96600000 -8: X=0.99200000 Y=0.12000000 Z=0.46600000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.68600000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.31400000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.29600000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.70400000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.24300000 Y=0.29600000 Z=0.40100000 MULT= 4 ISPLIT= 8 -11: X=0.75700000 Y=0.70400000 Z=0.90100000 -11: X=0.24300000 Y=0.70400000 Z=0.59900000 -11: X=0.75700000 Y=0.29600000 Z=0.09900000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000