R LATTICE,NONEQUIV.ATOMS 16 161 R3c MODE OF CALC=RELA unit=bohr 20.113300 20.113300 77.388817 90.000000 90.000000120.000000 ATOM -1: X=0.34520000 Y=0.34520000 Z=0.34520000 MULT= 2 ISPLIT= 4 -1: X=0.84520000 Y=0.84520000 Z=0.84520000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61695000 Y=0.92731000 Z=0.22263000 MULT= 6 ISPLIT= 8 -2: X=0.92731000 Y=0.22263000 Z=0.61695000 -2: X=0.11695000 Y=0.72263000 Z=0.42731000 -2: X=0.22263000 Y=0.61695000 Z=0.92731000 -2: X=0.72263000 Y=0.42731000 Z=0.11695000 -2: X=0.42731000 Y=0.11695000 Z=0.72263000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08650000 Y=0.08650000 Z=0.08650000 MULT= 2 ISPLIT= 4 -3: X=0.58650000 Y=0.58650000 Z=0.58650000 Na NPT= 781 R0=.000100000 RMT= 2.24 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 -4: X=0.25432000 Y=0.25432000 Z=0.25432000 MULT= 2 ISPLIT= 4 -4: X=0.75432000 Y=0.75432000 Z=0.75432000 Na NPT= 781 R0=.000100000 RMT= 2.24 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.26 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17243000 Y=0.17243000 Z=0.17243000 MULT= 2 ISPLIT= 4 -6: X=0.67243000 Y=0.67243000 Z=0.67243000 Bi NPT= 781 R0=.000005000 RMT= 2.26 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36733000 Y=0.72791000 Z=0.01417000 MULT= 6 ISPLIT= 8 -7: X=0.72791000 Y=0.01417000 Z=0.36733000 -7: X=0.86733000 Y=0.51417000 Z=0.22791000 -7: X=0.01417000 Y=0.36733000 Z=0.72791000 -7: X=0.51417000 Y=0.22791000 Z=0.86733000 -7: X=0.22791000 Y=0.86733000 Z=0.51417000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.47065000 Y=0.81135000 Z=0.13560000 MULT= 6 ISPLIT= 8 -8: X=0.81135000 Y=0.13560000 Z=0.47065000 -8: X=0.97065000 Y=0.63560000 Z=0.31135000 -8: X=0.13560000 Y=0.47065000 Z=0.81135000 -8: X=0.63560000 Y=0.31135000 Z=0.97065000 -8: X=0.31135000 Y=0.97065000 Z=0.63560000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.65395000 Y=0.02944000 Z=0.30685000 MULT= 6 ISPLIT= 8 -9: X=0.02944000 Y=0.30685000 Z=0.65395000 -9: X=0.15395000 Y=0.80685000 Z=0.52944000 -9: X=0.30685000 Y=0.65395000 Z=0.02944000 -9: X=0.80685000 Y=0.52944000 Z=0.15395000 -9: X=0.52944000 Y=0.15395000 Z=0.80685000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.62225000 Y=0.17084000 Z=0.38945000 MULT= 6 ISPLIT= 8 -10: X=0.17084000 Y=0.38945000 Z=0.62225000 -10: X=0.12225000 Y=0.88945000 Z=0.67084000 -10: X=0.38945000 Y=0.62225000 Z=0.17084000 -10: X=0.88945000 Y=0.67084000 Z=0.12225000 -10: X=0.67084000 Y=0.12225000 Z=0.88945000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.22700000 Y=0.90860000 Z=0.00240000 MULT= 6 ISPLIT= 8 -11: X=0.90860000 Y=0.00240000 Z=0.22700000 -11: X=0.72700000 Y=0.50240000 Z=0.40860000 -11: X=0.00240000 Y=0.22700000 Z=0.90860000 -11: X=0.50240000 Y=0.40860000 Z=0.72700000 -11: X=0.40860000 Y=0.72700000 Z=0.50240000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.34854000 Y=0.23145000 Z=0.04344000 MULT= 6 ISPLIT= 8 -12: X=0.23145000 Y=0.04344000 Z=0.34854000 -12: X=0.84854000 Y=0.54344000 Z=0.73145000 -12: X=0.04344000 Y=0.34854000 Z=0.23145000 -12: X=0.54344000 Y=0.73145000 Z=0.84854000 -12: X=0.73145000 Y=0.84854000 Z=0.54344000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.53414000 Y=0.87793000 Z=0.12754000 MULT= 6 ISPLIT= 8 -13: X=0.87793000 Y=0.12754000 Z=0.53414000 -13: X=0.03414000 Y=0.62754000 Z=0.37793000 -13: X=0.12754000 Y=0.53414000 Z=0.87793000 -13: X=0.62754000 Y=0.37793000 Z=0.03414000 -13: X=0.37793000 Y=0.03414000 Z=0.62754000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.47738000 Y=0.28348000 Z=0.08928000 MULT= 6 ISPLIT= 8 -14: X=0.28348000 Y=0.08928000 Z=0.47738000 -14: X=0.97738000 Y=0.58928000 Z=0.78348000 -14: X=0.08928000 Y=0.47738000 Z=0.28348000 -14: X=0.58928000 Y=0.78348000 Z=0.97738000 -14: X=0.78348000 Y=0.97738000 Z=0.58928000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -15: X=0.14350000 Y=0.29069000 Z=0.94660000 MULT= 6 ISPLIT= 8 -15: X=0.29069000 Y=0.94660000 Z=0.14350000 -15: X=0.64350000 Y=0.44660000 Z=0.79069000 -15: X=0.94660000 Y=0.14350000 Z=0.29069000 -15: X=0.44660000 Y=0.79069000 Z=0.64350000 -15: X=0.79069000 Y=0.64350000 Z=0.44660000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -16: X=0.63944000 Y=0.30285000 Z=0.46234000 MULT= 6 ISPLIT= 8 -16: X=0.30285000 Y=0.46234000 Z=0.63944000 -16: X=0.13944000 Y=0.96234000 Z=0.80285000 -16: X=0.46234000 Y=0.63944000 Z=0.30285000 -16: X=0.96234000 Y=0.80285000 Z=0.13944000 -16: X=0.80285000 Y=0.13944000 Z=0.96234000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000