H LATTICE,NONEQUIV.ATOMS 22 157 P31m MODE OF CALC=RELA unit=bohr 19.970815 19.970815 32.512738 90.000000 90.000000120.000000 ATOM -1: X=0.67052000 Y=0.00000000 Z=0.00062000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.67052000 Z=0.00062000 -1: X=0.32948000 Y=0.32948000 Z=0.00062000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.67723000 Y=0.00000000 Z=0.60696000 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.67723000 Z=0.60696000 -2: X=0.32277000 Y=0.32277000 Z=0.60696000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.66792000 Y=0.00000000 Z=0.39132000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.66792000 Z=0.39132000 -3: X=0.33208000 Y=0.33208000 Z=0.39132000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33498000 Y=0.00000000 Z=0.89317000 MULT= 3 ISPLIT= 8 -4: X=0.00000000 Y=0.33498000 Z=0.89317000 -4: X=0.66502000 Y=0.66502000 Z=0.89317000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.10476000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.10476000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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=0.10662000 MULT= 1 ISPLIT= 4 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32937000 Y=0.00000000 Z=0.67915000 MULT= 3 ISPLIT= 8 -7: X=0.00000000 Y=0.32937000 Z=0.67915000 -7: X=0.67063000 Y=0.67063000 Z=0.67915000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.31998000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.31998000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.00000000 Y=0.00000000 Z=0.32311000 MULT= 1 ISPLIT= 4 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.69200000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33333333 Y=0.66666667 Z=0.65320000 MULT= 2 ISPLIT= 4 -11: X=0.66666667 Y=0.33333333 Z=0.65320000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33090000 Y=0.00000000 Z=0.33070000 MULT= 3 ISPLIT= 8 -12: X=0.00000000 Y=0.33090000 Z=0.33070000 -12: X=0.66910000 Y=0.66910000 Z=0.33070000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.90070000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.33333333 Y=0.66666667 Z=0.90360000 MULT= 2 ISPLIT= 4 -14: X=0.66666667 Y=0.33333333 Z=0.90360000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.33420000 Y=0.00000000 Z=0.09760000 MULT= 3 ISPLIT= 8 -15: X=0.00000000 Y=0.33420000 Z=0.09760000 -15: X=0.66580000 Y=0.66580000 Z=0.09760000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.80580000 Y=0.00000000 Z=0.79400000 MULT= 3 ISPLIT= 8 -16: X=0.00000000 Y=0.80580000 Z=0.79400000 -16: X=0.19420000 Y=0.19420000 Z=0.79400000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.33630000 Y=0.50000000 Z=0.78530000 MULT= 6 ISPLIT= 8 -17: X=0.50000000 Y=0.83630000 Z=0.78530000 -17: X=0.50000000 Y=0.33630000 Z=0.78530000 -17: X=0.16370000 Y=0.66370000 Z=0.78530000 -17: X=0.66370000 Y=0.16370000 Z=0.78530000 -17: X=0.83630000 Y=0.50000000 Z=0.78530000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.17770000 Y=0.33280000 Z=0.21120000 MULT= 6 ISPLIT= 8 -18: X=0.66720000 Y=0.84490000 Z=0.21120000 -18: X=0.33280000 Y=0.17770000 Z=0.21120000 -18: X=0.15510000 Y=0.82230000 Z=0.21120000 -18: X=0.82230000 Y=0.15510000 Z=0.21120000 -18: X=0.84490000 Y=0.66720000 Z=0.21120000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.51080000 Y=0.00000000 Z=0.21170000 MULT= 3 ISPLIT= 8 -19: X=0.00000000 Y=0.51080000 Z=0.21170000 -19: X=0.48920000 Y=0.48920000 Z=0.21170000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -20: X=0.00000000 Y=0.00000000 Z=0.53410000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.18320000 Y=0.51970000 Z=0.50860000 MULT= 6 ISPLIT= 8 -21: X=0.48030000 Y=0.66350000 Z=0.50860000 -21: X=0.51970000 Y=0.18320000 Z=0.50860000 -21: X=0.33650000 Y=0.81680000 Z=0.50860000 -21: X=0.81680000 Y=0.33650000 Z=0.50860000 -21: X=0.66350000 Y=0.48030000 Z=0.50860000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.24090000 Y=0.00000000 Z=0.47930000 MULT= 3 ISPLIT= 8 -22: X=0.00000000 Y=0.24090000 Z=0.47930000 -22: X=0.75910000 Y=0.75910000 Z=0.47930000 Al NPT= 781 R0=.000100000 RMT= 2.48 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000