Acta Cryst. (2001). E57, i92-i93  [ doi:10.1107/S1600536801016051 ]

Mn_1-xFe_xS, x 0.05, an example of an anti-wurtzite structure

L. Eriksson and M. P. Kalinowski

Online 6 October 2001

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Mn-S) = 0.001 Å
• Disorder in main residue
• R factor = 0.010
• wR factor = 0.027
• Data-to-parameter ratio = 13.0

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_111  Alert B ADDSYM detects (pseudo) centre of symmetry ...        100 Perc Fit

PLAT_113  Alert B ADDSYM suggests Pseudo/New Spacegroup ........       P63/mmc

PLAT_301  Alert B Main Residue Disorder ........................      45.00 Perc.

General Notes



CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  Fe0.05 Mn0.95 S                   
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Fe         2.00      0.10    1.90                                      
         Mn         1.90      1.90    0.00                                      
         S          2.00      2.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          ALERT: Large difference may be due to a                               
          symmetry error - see SYMMG tests                                      

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.81                 
         From the CIF: _reflns_number_total                 78                  
         Count of symmetry unique reflns           43                           
         Completeness (_total/calc)            181.40%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        35                           
         Fraction of Friedel pairs measured     0.814                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 0 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 0 Alert Level C = Please check

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