B   LATTICE,NONEQUIV.ATOMS   3   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 18.278943 18.278943  6.629726 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ti         NPT=  781  R0=.000050000 RMT= 2.44        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  -2: X=0.30650000 Y=0.37580000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.69350000 Y=0.62420000 Z=0.00000000
      -2: X=0.62420000 Y=0.30650000 Z=0.00000000
      -2: X=0.37580000 Y=0.69350000 Z=0.00000000
Ti         NPT=  781  R0=.000050000 RMT= 2.44        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=0.05840000 Y=0.27280000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.94160000 Y=0.72720000 Z=0.00000000
      -3: X=0.72720000 Y=0.05840000 Z=0.00000000
      -3: X=0.27280000 Y=0.94160000 Z=0.00000000
Se         NPT=  781  R0=.000050000 RMT= 2.44        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000