H   LATTICE,NONEQUIV.ATOMS   7  173 P63                                        
MODE OF CALC=RELA unit=bohr                                                    
 22.931827 22.931827 11.442292 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33700000 Y=0.34100000 Z=0.18000000
          MULT= 6          ISPLIT= 8
      -1: X=0.99600000 Y=0.33700000 Z=0.68000000
      -1: X=0.65900000 Y=0.99600000 Z=0.18000000
      -1: X=0.66300000 Y=0.65900000 Z=0.68000000
      -1: X=0.00400000 Y=0.66300000 Z=0.18000000
      -1: X=0.34100000 Y=0.00400000 Z=0.68000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.02800000
          MULT= 2          ISPLIT= 4
      -2: X=0.00000000 Y=0.00000000 Z=0.52800000
Ti         NPT=  781  R0=.000050000 RMT= 2.45        Z:  22.00000              
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=0.88100000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666666 Y=0.33333333 Z=0.38100000
Ti         NPT=  781  R0=.000050000 RMT= 2.45        Z:  22.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333333 Y=0.66666667 Z=0.37600000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666666 Y=0.33333333 Z=0.87600000
Ti         NPT=  781  R0=.000050000 RMT= 2.45        Z:  22.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.17270000 Y=0.01760000 Z=0.27360000
          MULT= 6          ISPLIT= 8
      -5: X=0.15510000 Y=0.17270000 Z=0.77360000
      -5: X=0.98240000 Y=0.15510000 Z=0.27360000
      -5: X=0.82730000 Y=0.98240000 Z=0.77360000
      -5: X=0.84490000 Y=0.82730000 Z=0.27360000
      -5: X=0.01760000 Y=0.84490000 Z=0.77360000
Cl         NPT=  781  R0=.000100000 RMT= 2.22        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  -6: X=0.17690000 Y=0.49260000 Z=0.12200000
          MULT= 6          ISPLIT= 8
      -6: X=0.68430000 Y=0.17690000 Z=0.62200000
      -6: X=0.50740000 Y=0.68430000 Z=0.12200000
      -6: X=0.82310000 Y=0.50740000 Z=0.62200000
      -6: X=0.31570000 Y=0.82310000 Z=0.12200000
      -6: X=0.49260000 Y=0.31570000 Z=0.62200000
Cl         NPT=  781  R0=.000100000 RMT= 2.22        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  -7: X=0.50860000 Y=0.16060000 Z=0.12300000
          MULT= 6          ISPLIT= 8
      -7: X=0.34800000 Y=0.50860000 Z=0.62300000
      -7: X=0.83940000 Y=0.34800000 Z=0.12300000
      -7: X=0.49140000 Y=0.83940000 Z=0.62300000
      -7: X=0.65200000 Y=0.49140000 Z=0.12300000
      -7: X=0.16060000 Y=0.65200000 Z=0.62300000
Cl         NPT=  781  R0=.000100000 RMT= 2.22        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000