B   LATTICE,NONEQUIV.ATOMS   5   88 I41/a   
MODE OF CALC=RELA unit=bohr
 24.335137 24.335137 18.588669 90.000000 90.000000 90.000000
ATOM  -1: X=0.00616000 Y=0.06617000 Z=0.38080000
          MULT= 8          ISPLIT=15
      -1: X=0.99384000 Y=0.93383000 Z=0.61920000
      -1: X=0.18383000 Y=0.75616000 Z=0.13080000
      -1: X=0.31617000 Y=0.74384000 Z=0.36920000
      -1: X=0.99384000 Y=0.43383000 Z=0.38080000
      -1: X=0.00616000 Y=0.56617000 Z=0.61920000
      -1: X=0.31617000 Y=0.24384000 Z=0.63080000
      -1: X=0.18383000 Y=0.25616000 Z=0.86920000
P          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  15.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.06600000 Y=0.41809000 Z=0.57260000
          MULT= 8          ISPLIT=15
      -2: X=0.93400000 Y=0.58191000 Z=0.42740000
      -2: X=0.83191000 Y=0.81600000 Z=0.32260000
      -2: X=0.66809000 Y=0.68400000 Z=0.17740000
      -2: X=0.93400000 Y=0.08191000 Z=0.57260000
      -2: X=0.06600000 Y=0.91809000 Z=0.42740000
      -2: X=0.66809000 Y=0.18400000 Z=0.82260000
      -2: X=0.83191000 Y=0.31600000 Z=0.67740000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.11946000 Y=0.16814000 Z=0.34801000
          MULT= 8          ISPLIT=15
      -3: X=0.88054000 Y=0.83186000 Z=0.65199000
      -3: X=0.08186000 Y=0.86946000 Z=0.09801000
      -3: X=0.41814000 Y=0.63054000 Z=0.40199000
      -3: X=0.88054000 Y=0.33186000 Z=0.34801000
      -3: X=0.11946000 Y=0.66814000 Z=0.65199000
      -3: X=0.41814000 Y=0.13054000 Z=0.59801000
      -3: X=0.08186000 Y=0.36946000 Z=0.90199000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.18121000 Y=0.15572000 Z=0.02384000
          MULT= 8          ISPLIT=15
      -4: X=0.81879000 Y=0.84428000 Z=0.97616000
      -4: X=0.09428000 Y=0.93121000 Z=0.77384000
      -4: X=0.40572000 Y=0.56879000 Z=0.72616000
      -4: X=0.81879000 Y=0.34428000 Z=0.02384000
      -4: X=0.18121000 Y=0.65572000 Z=0.97616000
      -4: X=0.40572000 Y=0.06879000 Z=0.27384000
      -4: X=0.09428000 Y=0.43121000 Z=0.22616000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=15
      -5: X=0.00000000 Y=0.75000000 Z=0.87500000
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000