CXZ LATTICE,NONEQUIV.ATOMS 17 12 B2/m MODE OF CALC=RELA unit=bohr 40.629112 30.793087 23.931492 90.000000 90.000000 50.520000 ATOM -1: X=0.88486000 Y=0.09269000 Z=0.28959000 MULT= 4 ISPLIT= 8 -1: X=0.11514000 Y=0.90731000 Z=0.71041000 -1: X=0.11514000 Y=0.90731000 Z=0.28959000 -1: X=0.88486000 Y=0.09269000 Z=0.71041000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60046000 Y=0.08806000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.39954000 Y=0.91194000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.80404000 Y=0.77161000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.19596000 Y=0.22839000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37389000 Y=0.26397000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.62611000 Y=0.73603000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.99135000 Y=0.22475000 Z=0.21603000 MULT= 4 ISPLIT= 8 -5: X=0.00865000 Y=0.77525000 Z=0.78397000 -5: X=0.00865000 Y=0.77525000 Z=0.21603000 -5: X=0.99135000 Y=0.22475000 Z=0.78397000 Ba NPT= 781 R0=.000010000 RMT= 2.39 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=.000050000 RMT= 2.47 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.25000000 Y=0.00000000 Z=0.25000000 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 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 -9: X=0.82440000 Y=0.02190000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.17560000 Y=0.97810000 Z=0.00000000 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 -10: X=0.64840000 Y=0.27960000 Z=0.14920000 MULT= 4 ISPLIT= 8 -10: X=0.35160000 Y=0.72040000 Z=0.85080000 -10: X=0.35160000 Y=0.72040000 Z=0.14920000 -10: X=0.64840000 Y=0.27960000 Z=0.85080000 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 -11: X=0.55390000 Y=0.55100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.44610000 Y=0.44900000 Z=0.00000000 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 -12: X=0.70240000 Y=0.44380000 Z=0.23100000 MULT= 4 ISPLIT= 8 -12: X=0.29760000 Y=0.55620000 Z=0.76900000 -12: X=0.29760000 Y=0.55620000 Z=0.23100000 -12: X=0.70240000 Y=0.44380000 Z=0.76900000 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 -13: X=0.80590000 Y=0.28940000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.19410000 Y=0.71060000 Z=0.00000000 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 -14: X=0.00000000 Y=0.50000000 Z=0.17910000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.50000000 Z=0.82090000 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 -15: X=0.86930000 Y=0.46670000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.13070000 Y=0.53330000 Z=0.00000000 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 -16: X=0.34500000 Y=0.12060000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.65500000 Y=0.87940000 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 2.28 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.99310000 Y=0.11690000 Z=0.35670000 MULT= 4 ISPLIT= 8 -17: X=0.00690000 Y=0.88310000 Z=0.64330000 -17: X=0.00690000 Y=0.88310000 Z=0.35670000 -17: X=0.99310000 Y=0.11690000 Z=0.64330000 N NPT= 781 R0=.000100000 RMT= 2.28 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000