B LATTICE,NONEQUIV.ATOMS 10 140 I4/mcm MODE OF CALC=RELA unit=bohr 30.893432 30.893432 18.372106 90.000000 90.000000 90.000000 ATOM -1: X=0.72928000 Y=0.22928000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.27072000 Y=0.77072000 Z=0.00000000 -1: X=0.77072000 Y=0.72928000 Z=0.00000000 -1: X=0.22928000 Y=0.27072000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.19665000 Y=0.00000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -2: X=0.80335000 Y=0.00000000 Z=0.75000000 -2: X=0.00000000 Y=0.19665000 Z=0.25000000 -2: X=0.00000000 Y=0.80335000 Z=0.75000000 -2: X=0.80335000 Y=0.00000000 Z=0.25000000 -2: X=0.19665000 Y=0.00000000 Z=0.75000000 -2: X=0.00000000 Y=0.80335000 Z=0.25000000 -2: X=0.00000000 Y=0.19665000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.58969000 Y=0.08969000 Z=0.15061000 MULT= 8 ISPLIT= 8 -3: X=0.41031000 Y=0.91031000 Z=0.84939000 -3: X=0.91031000 Y=0.58969000 Z=0.15061000 -3: X=0.08969000 Y=0.41031000 Z=0.84939000 -3: X=0.41031000 Y=0.91031000 Z=0.15061000 -3: X=0.58969000 Y=0.08969000 Z=0.84939000 -3: X=0.08969000 Y=0.41031000 Z=0.15061000 -3: X=0.91031000 Y=0.58969000 Z=0.84939000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.11717000 Y=0.61717000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.88283000 Y=0.38283000 Z=0.00000000 -4: X=0.38283000 Y=0.11717000 Z=0.00000000 -4: X=0.61717000 Y=0.88283000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.36 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.45 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01572000 Y=0.32599000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.98428000 Y=0.67401000 Z=0.00000000 -6: X=0.67401000 Y=0.01572000 Z=0.00000000 -6: X=0.32599000 Y=0.98428000 Z=0.00000000 -6: X=0.98428000 Y=0.32599000 Z=0.50000000 -6: X=0.01572000 Y=0.67401000 Z=0.50000000 -6: X=0.67401000 Y=0.98428000 Z=0.50000000 -6: X=0.32599000 Y=0.01572000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16951000 Y=0.66951000 Z=0.20849000 MULT= 8 ISPLIT= 8 -7: X=0.83049000 Y=0.33049000 Z=0.79151000 -7: X=0.33049000 Y=0.16951000 Z=0.20849000 -7: X=0.66951000 Y=0.83049000 Z=0.79151000 -7: X=0.83049000 Y=0.33049000 Z=0.20849000 -7: X=0.16951000 Y=0.66951000 Z=0.79151000 -7: X=0.66951000 Y=0.83049000 Z=0.20849000 -7: X=0.33049000 Y=0.16951000 Z=0.79151000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.11264000 Y=0.11166000 Z=0.00000000 MULT= 8 ISPLIT= 8 -8: X=0.88736000 Y=0.88834000 Z=0.00000000 -8: X=0.88834000 Y=0.11264000 Z=0.00000000 -8: X=0.11166000 Y=0.88736000 Z=0.00000000 -8: X=0.88736000 Y=0.11166000 Z=0.50000000 -8: X=0.11264000 Y=0.88834000 Z=0.50000000 -8: X=0.88834000 Y=0.88736000 Z=0.50000000 -8: X=0.11166000 Y=0.11264000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -9: X=0.00000000 Y=0.00000000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -10: X=0.00000000 Y=0.50000000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000