H   LATTICE,NONEQUIV.ATOMS   8  159 P31c                                       
MODE OF CALC=RELA unit=bohr                                                    
 13.769867 13.769867 22.287430 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.34467000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.84467000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.72930000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.22930000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.13365000 Y=0.33987000 Z=0.06590000
          MULT= 6          ISPLIT= 8
      -3: X=0.66013000 Y=0.79378000 Z=0.06590000
      -3: X=0.33987000 Y=0.13365000 Z=0.56590000
      -3: X=0.20622000 Y=0.86635000 Z=0.06590000
      -3: X=0.86635000 Y=0.20622000 Z=0.56590000
      -3: X=0.79378000 Y=0.66013000 Z=0.56590000
Mo         NPT=  781  R0=.000010000 RMT= 1.69        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  -4: X=0.00000000 Y=0.00000000 Z=0.30084000
          MULT= 2          ISPLIT= 4
      -4: X=0.00000000 Y=0.00000000 Z=0.80084000
Se         NPT=  781  R0=.000050000 RMT= 1.67        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.41020000 Y=0.20490000 Z=0.42760000
          MULT= 6          ISPLIT= 8
      -5: X=0.79510000 Y=0.20530000 Z=0.42760000
      -5: X=0.20490000 Y=0.41020000 Z=0.92760000
      -5: X=0.79470000 Y=0.58980000 Z=0.42760000
      -5: X=0.58980000 Y=0.79470000 Z=0.92760000
      -5: X=0.20530000 Y=0.79510000 Z=0.92760000
O          NPT=  781  R0=.000100000 RMT= 1.51        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  -6: X=0.12350000 Y=0.24290000 Z=0.24020000
          MULT= 6          ISPLIT= 8
      -6: X=0.75710000 Y=0.88060000 Z=0.24020000
      -6: X=0.24290000 Y=0.12350000 Z=0.74020000
      -6: X=0.11940000 Y=0.87650000 Z=0.24020000
      -6: X=0.87650000 Y=0.11940000 Z=0.74020000
      -6: X=0.88060000 Y=0.75710000 Z=0.74020000
O          NPT=  781  R0=.000100000 RMT= 1.51        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  -7: X=0.08530000 Y=0.54620000 Z=0.11560000
          MULT= 6          ISPLIT= 8
      -7: X=0.45380000 Y=0.53910000 Z=0.11560000
      -7: X=0.54620000 Y=0.08530000 Z=0.61560000
      -7: X=0.46090000 Y=0.91470000 Z=0.11560000
      -7: X=0.91470000 Y=0.46090000 Z=0.61560000
      -7: X=0.53910000 Y=0.45380000 Z=0.61560000
O          NPT=  781  R0=.000100000 RMT= 1.51        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=0.25300000 Y=0.13200000 Z=0.05060000
          MULT= 6          ISPLIT= 8
      -8: X=0.86800000 Y=0.12100000 Z=0.05060000
      -8: X=0.13200000 Y=0.25300000 Z=0.55060000
      -8: X=0.87900000 Y=0.74700000 Z=0.05060000
      -8: X=0.74700000 Y=0.87900000 Z=0.55060000
      -8: X=0.12100000 Y=0.86800000 Z=0.55060000
O          NPT=  781  R0=.000100000 RMT= 1.51        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000