R LATTICE,NONEQUIV.ATOMS 14 146 R3 MODE OF CALC=RELA unit=bohr 23.682049 23.682049 24.031644 90.000000 90.000000120.000000 ATOM -1: X=0.66995000 Y=0.02484000 Z=0.30517000 MULT= 3 ISPLIT= 8 -1: X=0.02484000 Y=0.30517000 Z=0.66995000 -1: X=0.30517000 Y=0.66995000 Z=0.02484000 Ba NPT= 781 R0=.000010000 RMT= 2.45 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=0.52374000 Y=0.16979000 Z=0.80624000 MULT= 3 ISPLIT= 8 -2: X=0.16979000 Y=0.80624000 Z=0.52374000 -2: X=0.80624000 Y=0.52374000 Z=0.16979000 Ba NPT= 781 R0=.000010000 RMT= 2.45 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=0.42151000 Y=0.27869000 Z=0.19947000 MULT= 3 ISPLIT= 8 -3: X=0.27869000 Y=0.19947000 Z=0.42151000 -3: X=0.19947000 Y=0.42151000 Z=0.27869000 B NPT= 781 R0=.000100000 RMT= 1.11 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.70662000 Y=0.78268000 Z=0.92446000 MULT= 3 ISPLIT= 8 -4: X=0.78268000 Y=0.92446000 Z=0.70662000 -4: X=0.92446000 Y=0.70662000 Z=0.78268000 B NPT= 781 R0=.000100000 RMT= 1.11 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.67475000 Y=0.45699000 Z=0.50140000 MULT= 3 ISPLIT= 8 -5: X=0.45699000 Y=0.50140000 Z=0.67475000 -5: X=0.50140000 Y=0.67475000 Z=0.45699000 B NPT= 781 R0=.000100000 RMT= 1.11 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16948000 Y=0.99848000 Z=0.95447000 MULT= 3 ISPLIT= 8 -6: X=0.99848000 Y=0.95447000 Z=0.16948000 -6: X=0.95447000 Y=0.16948000 Z=0.99848000 B NPT= 781 R0=.000100000 RMT= 1.11 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32350000 Y=0.39619000 Z=0.18430000 MULT= 3 ISPLIT= 8 -7: X=0.39619000 Y=0.18430000 Z=0.32350000 -7: X=0.18430000 Y=0.32350000 Z=0.39619000 O NPT= 781 R0=.000100000 RMT= 1.29 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=0.68574000 Y=0.89676000 Z=0.82376000 MULT= 3 ISPLIT= 8 -8: X=0.89676000 Y=0.82376000 Z=0.68574000 -8: X=0.82376000 Y=0.68574000 Z=0.89676000 O NPT= 781 R0=.000100000 RMT= 1.29 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=0.37634000 Y=0.45067000 Z=0.78361000 MULT= 3 ISPLIT= 8 -9: X=0.45067000 Y=0.78361000 Z=0.37634000 -9: X=0.78361000 Y=0.37634000 Z=0.45067000 O NPT= 781 R0=.000100000 RMT= 1.29 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 -10: X=0.28283000 Y=0.94913000 Z=0.87385000 MULT= 3 ISPLIT= 8 -10: X=0.94913000 Y=0.87385000 Z=0.28283000 -10: X=0.87385000 Y=0.28283000 Z=0.94913000 O NPT= 781 R0=.000100000 RMT= 1.29 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 -11: X=0.54663000 Y=0.26289000 Z=0.11727000 MULT= 3 ISPLIT= 8 -11: X=0.26289000 Y=0.11727000 Z=0.54663000 -11: X=0.11727000 Y=0.54663000 Z=0.26289000 O NPT= 781 R0=.000100000 RMT= 1.29 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 -12: X=0.61723000 Y=0.76721000 Z=0.04780000 MULT= 3 ISPLIT= 8 -12: X=0.76721000 Y=0.04780000 Z=0.61723000 -12: X=0.04780000 Y=0.61723000 Z=0.76721000 O NPT= 781 R0=.000100000 RMT= 1.29 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 -13: X=0.62711000 Y=0.58682000 Z=0.42389000 MULT= 3 ISPLIT= 8 -13: X=0.58682000 Y=0.42389000 Z=0.62711000 -13: X=0.42389000 Y=0.62711000 Z=0.58682000 O NPT= 781 R0=.000100000 RMT= 1.29 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 -14: X=0.08551000 Y=0.12663000 Z=0.91935000 MULT= 3 ISPLIT= 8 -14: X=0.12663000 Y=0.91935000 Z=0.08551000 -14: X=0.91935000 Y=0.08551000 Z=0.12663000 O NPT= 781 R0=.000100000 RMT= 1.29 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000