DATAFILES       /home/sharp/samples/sharp/datafiles
LEVEL           STA
TITLE           3 wavelengths; 2 Se
MODE            ESTIMATE REFINE RESIDUAL ELECTRON_DENSITY
CYCLES          10 1
CEN/ACEN        ALL
1_OUT_OF        1
SPECIAL         HINMAP  
REJECT          YES 5
NUM_BINS        17
INTEG_MODE      ALL 
CELL            72.418 30.199 43.326 90.000 100.112 90.000
SYMMETRY        C2
ATOMS {
 C 470
 N 112
 O 141
}
G-SITES {
   G-SITE-01 X -0.048877   REFINE Y -0.101000 NOREFINE Z -0.737091   REFINE
   G-SITE-02 X -0.000410   REFINE Y -0.033946   REFINE Z -0.783682   REFINE
}
COMPOUND {
   COMPOUND-TEXT {
   }
   C-SITES {
      C-SITE-01  G-SITE-01  Se
      C-SITE-02  G-SITE-02  Se
   }
   CRYSTAL {
      CRYSTAL-TEXT {
      }
      T-SITES {
         T-SITE-01 {
            C-SITE-01
            HAT_OCC           1.00000   REFINE
            HAT_B            30.00000   REFINE
            HAT_B6_ADD        0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
         }
         T-SITE-02 {
            C-SITE-02
            HAT_OCC           1.00000   REFINE
            HAT_B            30.00000   REFINE
            HAT_B6_ADD        0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
         }
      }
      WAVELENGTH {
         WAVELENGTH-TEXT {
            wavelength 1
         }
         RESOLUTION   22.598    2.000
         BATCH {
            BATCH-TEXT {
            }
            SCAL_K            1.00000 NOREFINE   ESTIMATE
            SCAL_B            0.00000 NOREFINE
            SCAL_B6_ADD       0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
            NISO_BGLO         0.00000 NOREFINE
            NISO_CLOC         0.00000 NOREFINE
            NANO_BGLO         0.00000   REFINE
            NANO_CLOC         0.00000   REFINE
            HATOM_LABEL {
               Se    ATOM_f'  -9.52000 NOREFINE ATOM_f"   3.15000 NOREFINE 
            }
            OBSFILE IF3-C.data.mtz
            COLUMNS H=H K=K L=L FMID=FL1 SMID=SIGFL1 DANO=DL1 SANO=SIGDL1
         }
      }
      WAVELENGTH {
         WAVELENGTH-TEXT {
            wavelength 2 (w2)
         }
         RESOLUTION   22.598    2.000
         BATCH {
            BATCH-TEXT {
            }
            SCAL_K            1.00000   REFINE   ESTIMATE
            SCAL_B            0.00000   REFINE   ESTIMATE
            SCAL_B6_ADD       0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
            NISO_BGLO         0.00000   REFINE
            NISO_CLOC         0.00000   REFINE
            NANO_BGLO         0.00000   REFINE
            NANO_CLOC         0.00000   REFINE
            HATOM_LABEL {
               Se    ATOM_f'  -7.35000 NOREFINE ATOM_f"   5.92100 NOREFINE 
            }
            OBSFILE IF3-C.data.mtz
            COLUMNS H=H K=K L=L FMID=FL2 SMID=SIGFL2 DANO=DL2 SANO=SIGDL2
         }
      }
      WAVELENGTH {
         WAVELENGTH-TEXT {
            wavelength 3 (w3)
         }
         RESOLUTION   22.598    2.000
         BATCH {
            BATCH-TEXT {
            }
            SCAL_K            1.00000   REFINE   ESTIMATE
            SCAL_B            0.00000   REFINE   ESTIMATE
            SCAL_B6_ADD       0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 NOREFINE
            NISO_BGLO         0.00000   REFINE
            NISO_CLOC         0.00000   REFINE
            NANO_BGLO         0.00000   REFINE
            NANO_CLOC         0.00000   REFINE
            HATOM_LABEL {
               Se    ATOM_f'  -2.19000 NOREFINE ATOM_f"   3.46000 NOREFINE 
            }
            OBSFILE IF3-C.data.mtz
            COLUMNS H=H K=K L=L FMID=FL3 SMID=SIGFL3 DANO=DL3 SANO=SIGDL3
         }
      }
   }
}
END