                                                                                            "EUSE      "  PLATON-GENERAL   Page    1
====================================================================================================================================
PLATON(V-101204)-Run for: EUSE                                                                            TIME: Dec 10 13:35:43 2004
====================================================================================================================================
                                                                                                              (C) 1980-2004 A.L.Spek
                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: I)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =        6.3910  Angstrom                alpha =            90 Degree             a  =    5.985     alpha  =   98.06  V  =   160.3
b =        6.3910                           beta =            90                    b  =    5.985     beta   =  115.46              
c =        7.8480                          gamma =            90                    c  =    5.985     gamma  =  115.46              

V =        320.55  Cubic-Angstrom         d(100) =      6.3910   Angstrom                        Niggli Values                      
                                          d(010) =      6.3910                              35.820    35.820    35.820
Lambda(MoKa) =   0.71073 Angstrom         d(001) =      7.8480                              -5.025   -15.398   -15.398

                                                ==========================
=============================================== Orthogonalization Matrices =========================================================
                                                ==========================

(See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236)

(XO)   (   6.39100         0         0 ) (X)   ,   (X)   (   0.15647         0         0 ) (XO)      Orthogonal Axes AO, BO and CO  
(YO) = (         0   6.39100         0 )*(Y)   ,   (Y) = (         0   0.15647         0 )*(YO)             are defined as:         
(ZO)   (         0         0   7.84800 ) (Z)   ,   (Z)   (         0         0   0.12742 ) (ZO)     AO // A, CO // C*, BO // CO X AO

                                                  ====================
================================================= Space Group Symmetry =============================================================
                                                  ====================

(See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A)

Space Group I4/mcm                 No: 140, Laue:4/mmm [Hall: -I 4 2c          ]

Lattice Type tI,  Centric,   Tetragonal, Order  32( 8) [Schoenflies: D4h^18    ]

  Nr            ***** Symmetry Operation(s) *****

   1               X ,              Y ,              Z               
   2             - Y ,              X ,              Z               
   3             - X ,            - Y ,              Z               
   4               Y ,            - X ,              Z               
   5               X ,            - Y ,        1/2 - Z               
   6               Y ,              X ,        1/2 - Z               
   7             - X ,              Y ,        1/2 - Z               
   8             - Y ,            - X ,        1/2 - Z               
   9             - X ,            - Y ,            - Z               
  10               Y ,            - X ,            - Z               
  11               X ,              Y ,            - Z               
  12             - Y ,              X ,            - Z               
  13             - X ,              Y ,        1/2 + Z               
  14             - Y ,            - X ,        1/2 + Z               
  15               X ,            - Y ,        1/2 + Z               
                                                                                            "EUSE      "  PLATON-GENERAL   Page    2
====================================================================================================================================
  16               Y ,              X ,        1/2 + Z               
  17         1/2 + X ,        1/2 + Y ,        1/2 + Z               
  18         1/2 - Y ,        1/2 + X ,        1/2 + Z               
  19         1/2 - X ,        1/2 - Y ,        1/2 + Z               
  20         1/2 + Y ,        1/2 - X ,        1/2 + Z               
  21         1/2 + X ,        1/2 - Y ,            - Z               
  22         1/2 + Y ,        1/2 + X ,            - Z               
  23         1/2 - X ,        1/2 + Y ,            - Z               
  24         1/2 - Y ,        1/2 - X ,            - Z               
  25         1/2 - X ,        1/2 - Y ,        1/2 - Z               
  26         1/2 + Y ,        1/2 - X ,        1/2 - Z               
  27         1/2 + X ,        1/2 + Y ,        1/2 - Z               
  28         1/2 - Y ,        1/2 + X ,        1/2 - Z               
  29         1/2 - X ,        1/2 + Y ,              Z               
  30         1/2 - Y ,        1/2 - X ,              Z               
  31         1/2 + X ,        1/2 - Y ,              Z               
  32         1/2 + Y ,        1/2 + X ,              Z               
                                                                                            "EUSE      "  PLATON-Str-Tidy  Page    3
====================================================================================================================================
Structure Tidy: Standardisation of Inorganic Crystal Structure Data
================================================================================
References: E.Parthe & L.M.Gelato (1984). Acta Cryst., A40, 169-183.
            L.M.Gelato & E.Parthe (1987). J. Appl. Cryst. 20, 139-143.
            S-Z.Hu & E.Parthe (2004). Chinese J. Struct. Chem. 23 1150-1160.

Input for :  EUSE                                   
Space group symbol : I 4/M C M       

Cell parameters :   6.39100  6.39100  7.84800  90.000  90.000  90.000

Number in International Tables : 140

Eu    1  0.00000   0.00000   0.25000             
Special position :     0 0 1/4     multiplicity   4  Wyckoff letter: a
All possible special positions for this atom :
    0 0 1/4    

Se    1  0.36740   0.13260   0.00000             
Special position : x 1/2+x 0       multiplicity   8  Wyckoff letter: h
All possible special positions for this atom :
x 1/2+x 0      


x,y,z            
-----------------


origin shift  1       0.00000  0.00000  0.00000


Atom Eu    1
Exclude :  2   0.00000   0.00000   0.75000
Exclude :  3   0.50000   0.50000   0.75000
Exclude :  4   0.50000   0.50000   0.25000

Permitted positions :
                      x        y        z            D
        1         0.00000  0.00000  0.25000       0.2500            4a

Chosen :  1   0.00000   0.00000   0.25000     D= 0.2500           4(a)


Atom Se    1
Exclude :  3   0.13260   0.36740   0.50000
Exclude :  4   0.86740   0.63260   0.50000
Exclude :  5   0.36740   0.86740   0.50000
Exclude :  6   0.63260   0.13260   0.50000
Exclude :  7   0.63260   0.86740   0.00000
Exclude :  8   0.36740   0.13260   0.00000

Permitted positions :
                      x        y        z            D
        1         0.13260  0.63260  0.00000       0.6463            8h
        2         0.86740  0.36740  0.00000       0.9420            8h

Chosen :  1   0.13260   0.63260   0.00000     D= 0.6463           8(h)


Chosen positions for setting x,y,z            
origin shift  0.00000 0.00000 0.00000
atom          x         y         z       occup
Eu    1   0.00000   0.00000   0.25000                 4a
Se    1   0.13260   0.63260   0.00000                 8h
Standardization parameter gamma =   0.8963


origin shift  2       0.00000  0.00000  0.50000


Atom Eu    1
Exclude :  1   0.00000   0.00000   0.75000
Exclude :  3   0.50000   0.50000   0.25000
Exclude :  4   0.50000   0.50000   0.75000

Permitted positions :
                      x        y        z            D
        2         0.00000  0.00000  0.25000       0.2500            4a

Chosen :  2   0.00000   0.00000   0.25000     D= 0.2500           4(a)


Atom Se    1
Exclude :  1   0.13260   0.63260   0.50000
Exclude :  2   0.86740   0.36740   0.50000
Exclude :  3   0.13260   0.36740   0.00000
Exclude :  4   0.86740   0.63260   0.00000
Exclude :  7   0.63260   0.86740   0.50000
Exclude :  8   0.36740   0.13260   0.50000

Permitted positions :
                      x        y        z            D
        5         0.36740  0.86740  0.00000       0.9420            8h
        6         0.63260  0.13260  0.00000       0.6463            8h

Chosen :  6   0.63260   0.13260   0.00000     D= 0.6463           8(h)


Chosen positions for setting x,y,z            
origin shift  0.00000 0.00000 0.50000
atom          x         y         z       occup
Eu    1   0.00000   0.00000   0.25000                 4a
Se    1   0.63260   0.13260   0.00000                 8h
Standardization parameter gamma =   0.8963


Minimum standardization parameter gamma =   0.8963
                                                                                            "EUSE      "  PLATON-Str-Tidy  Page    4
====================================================================================================================================
All Possible Settings :
=======================

Setting x,y,z              Origin  0.00000 0.00000 0.00000   Gamma =   0.8963
Gamma/min(Gamma) = 1.0000
Cell parameters :   6.3910  6.3910  7.8480   90.000   90.000   90.000
Eu    1     0.00000  0.00000  0.25000                 4a
Se    1     0.13260  0.63260  0.00000                 8h

sums :      0.13260  0.63260  0.25000


Setting x,y,z              Origin  0.00000 0.00000 0.50000   Gamma =   0.8963
Gamma/min(Gamma) = 1.0000
Cell parameters :   6.3910  6.3910  7.8480   90.000   90.000   90.000
Eu    1     0.00000  0.00000  0.25000                 4a
Se    1     0.63260  0.13260  0.00000                 8h

sums :      0.63260  0.13260  0.25000

                                                                                            "EUSE      "  PLATON-Str-Tidy  Page    5
====================================================================================================================================
Results for  EUSE                                   
=====================================================


Setting x,y,z              origin   0.00000  0.00000  0.00000   gamma =   0.8963

Volume of unit cell :   320.5506

CG parameter (centre of gravity) :   0.3341

(140) I 4/m c m   - h a                                     tI12          
-------------------------------------------------------------------------
DATA    EUSE                                               0.8963  0.3341
CELL           6.3910          7.8480                                    
ATOM     Se        8(h)  0.132600.63260 0                               1
ATOM    Eu         4(a)   0      0      1/4                             1


End of STIDY
                                                                                            "EUSE      "  PLATON-SUMMARY   Page    6
====================================================================================================================================


                                                          ===========
********************************************************* N O T I C E **************************************************
                                                          ===========

- PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

- Output Values (Esd) may have been set to 99, 999 or 9999 to Avoid Format Overflow

- Derived Parameter SU's (= Esd's) may be Incorrect in Cases where Covariances in the Atom Parameters should have been taken
  into Account (e.g. Those Involving Atoms That were Refined with Constraints)

- ROUNDING, in particular of the Input Coordinate Data, may give deviating values for derived geometry parameters.
  However, differences should be within the associated esd-range.

- PLATON is NOT a Finished Program. The Implementation of Additional Options is Planned. Some of the More Advanced
  Features are Experimental and may Contain Loose Ends.

- The Communication of Glitches Encountered will be Appreciated: E-mail: a.l.spek@chem.uu.nl

- Recent versions of PLATON may be obtained by Anonymous FTP from xraysoft.chem.uu.nl

- More INFO can be found on http://www.cryst.chem.uu.nl/platon/


                                                                                            "EUSE      "  PLATON-SUMMARY   Page    7
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Page - Index
================================================================================

Page   1 --- GENERAL 
Page   3 --- Str-Tidy
Page   6 --- SUMMARY 



Summary and Remarks : N = NOTE, W = WARNING, E = ERROR
================================================================================

W: No Cell estimated standard deviation (CESD) given.
N: No S.U.'s (esd) on observed/calculated parameters.
--------------------------------------------------------------------------------
N: Number of Ignored Lines on INPUT ......................................    1
          of which blank in column 1 .....................................    1

================================================================================

:: Input Data from File st.spf - Data Type SPF  

:: NORMAL END of PLATON :     7 Pages on:
:: st.lis (ASCII, 132 Characters Wide)
:: st.lps (PostScript Version of .lis)

