H   LATTICE,NONEQUIV.ATOMS   5  164 P-3m1                                      
MODE OF CALC=RELA unit=bohr                                                    
 12.716912 12.716912 23.115130 90.000000 90.000000120.000000                   
ATOM  -1: X=0.52760000 Y=0.47240000 Z=0.25320000
          MULT= 6          ISPLIT= 8
      -1: X=0.47240000 Y=0.52760000 Z=0.74680000
      -1: X=0.52760000 Y=0.05520000 Z=0.25320000
      -1: X=0.47240000 Y=0.94480000 Z=0.74680000
      -1: X=0.94480000 Y=0.47240000 Z=0.25320000
      -1: X=0.05520000 Y=0.52760000 Z=0.74680000
Nb         NPT=  781  R0=.000010000 RMT= 2.39        Z:  41.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.59790000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.40210000
Cl         NPT=  781  R0=.000100000 RMT= 2.17        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.14350000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.85650000
Cl         NPT=  781  R0=.000100000 RMT= 2.17        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16420000 Y=0.83580000 Z=0.36400000
          MULT= 6          ISPLIT= 8
      -4: X=0.83580000 Y=0.16420000 Z=0.63600000
      -4: X=0.16420000 Y=0.32840000 Z=0.36400000
      -4: X=0.83580000 Y=0.67160000 Z=0.63600000
      -4: X=0.67160000 Y=0.83580000 Z=0.36400000
      -4: X=0.32840000 Y=0.16420000 Z=0.63600000
Cl         NPT=  781  R0=.000100000 RMT= 2.17        Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.83210000 Y=0.16790000 Z=0.11950000
          MULT= 6          ISPLIT= 8
      -5: X=0.16790000 Y=0.83210000 Z=0.88050000
      -5: X=0.83210000 Y=0.66420000 Z=0.11950000
      -5: X=0.16790000 Y=0.33580000 Z=0.88050000
      -5: X=0.33580000 Y=0.16790000 Z=0.11950000
      -5: X=0.66420000 Y=0.83210000 Z=0.88050000
Cl         NPT=  781  R0=.000100000 RMT= 2.17        Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
                     1.0000000 0.0000000 0.0000000