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PLATON(V-210813)-Run for: xs1606a in I 4/m                                                                TIME: Dec 20 14:55:48 2017
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                                                                                                              (C) 1980-2013 A.L.Spek
                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: I)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =   5.91165(15)  Angstrom                alpha =            90 Degree             a  =    5.910     alpha  =   60.02  V  =   146.1
b =   5.91165(15)                           beta =            90                    b  =    5.911     beta   =   60.01
c =     8.3594(2)                          gamma =            90                    c  =    5.911     gamma  =   60.01
 
V =   292.141(16) Cubic-Angstrom          d(100) =      5.9102   Angstrom                        Niggli Values
                                          d(010) =      5.9131                              34.930    34.944    34.944
Lambda(MoKa) =   0.71073 Angstrom         d(001) =      8.3594                              17.462    17.465    17.465
 
                                                ==========================
=============================================== Orthogonalization Matrices =========================================================
                                                ==========================
 
(See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236)
 
(XO)   (   5.91165         0         0 ) (X)   ,   (X)   (   0.16916         0         0 ) (XO)      Orthogonal Axes AO, BO and CO
(YO) = (         0   5.91165         0 )*(Y)   ,   (Y) = (         0   0.16916         0 )*(YO)             are defined as:
(ZO)   (         0         0   8.35940 ) (Z)   ,   (Z)   (         0         0   0.11963 ) (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  H-M:  I4/m
Space Group Hall: -I 4                                  [Schoenflies: C4h^5 ]
Lattice Type: tI,  Centric,   Tetragonal, Order:  16( 4), No:  87, Laue:  4/m
 
  Nr            ***** Symmetry Operation(s) *****
 
   1               X ,              Y ,              Z
   2             - Y ,              X ,              Z
   3             - X ,            - Y ,              Z
   4               Y ,            - X ,              Z
   5             - X ,            - Y ,            - Z
   6               Y ,            - X ,            - Z
   7               X ,              Y ,            - Z
   8             - Y ,              X ,            - Z
   9         1/2 + X ,        1/2 + Y ,        1/2 + Z
  10         1/2 - Y ,        1/2 + X ,        1/2 + Z
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  11         1/2 - X ,        1/2 - Y ,        1/2 + Z
  12         1/2 + Y ,        1/2 - X ,        1/2 + Z
  13         1/2 - X ,        1/2 - Y ,        1/2 - Z
  14         1/2 + Y ,        1/2 - X ,        1/2 - Z
  15         1/2 + X ,        1/2 + Y ,        1/2 - Z
  16         1/2 - Y ,        1/2 + X ,        1/2 - Z
                                                                                            "xs1606a in"  PLATON-ADDSYM    Page    3
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ADDSYM - CHECK  (cf. MISSYM (C): Le Page, Y., J. Appl. Cryst. (1987), 20, 264-269; J. Appl. Cryst. (1988), 21, 983-984)
------------------------------------------------------------------------------------------------------------------------------------
- ADDSYM Search on ALL NON-H Chemical Types [Max NonFit 20 Perc]
- Number of Input Atoms Included in Search    5 (Unitcell   10)
- Density based on Input Atom Set = 6.759 g.cm-3 - Vol / Non-H atom = 14.6 Ang+3
- The Structure Implies the Following Symmetry Elements Subject to the Criteria:
- Criteria 1.00 Deg (Metric), 0.25 Ang (Rot.), 0.25 Ang (Inv), 0.25 Ang (Transl)
 
Symm.  Input  Reduced  (Ang)        (Deg) Perc AvrDev.(Ang)          Input Cell
Elem Cell_Row Cell_Row   d  Typ Dot Angle Fit  MaxDev.             x     y     z
--------------------------------------------------------------------------------
 4   [ 0 0 1] [-1 1 1]  8.36  4  2     0  100       0  Through     0     0     0
                                                    0
 4 * [ 1 1 0] [ 1 1-1]  8.36  4  2  0.03  100   0.002  Through     0     0     0
                                    O2   -O1    0.003
 4 * [ 1-1 0] [-1 1-1]  8.36  4  2  0.03  100   0.001  Through     0     0     0
                                    O1   -O2    0.003
 3 * [ 2 0-1] [-3 1 1] 14.48  3  3  0.01  100   0.002  Through     0     0     0
                                    O2   -O1    0.003
 3 * [ 2 0 1] [-1-1-1] 14.48  3  3  0.01  100   0.001  Through     0     0     0
                                    O1   -O2    0.003
 3 * [ 0 2 1] [ 1-3 1] 14.48  3  3  0.02  100   0.002  Through     0     0     0
                                    O2   -O1    0.003
 3 * [ 0 2-1] [-1-1 3] 14.48  3  3  0.02  100   0.001  Through     0     0     0
                                    O1   -O2    0.003
 m * [ 0 1 0] [ 0 1-1]  5.91  2  2     0  100   0.001  Through     0     0     0
                                    O2   -O2    0.002
 m * [ 1 0 0] [-1 0 0]  5.91  2  2     0  100   0.002  Through     0     0     0
                                    O2   -O2    0.002
 m * [ 1 1 1] [ 0-1 0]  5.91  2  2  0.02  100   0.001  Through     0     0     0
                                    O1   -O2    0.003
 m * [ 1-1-1] [-1 1 0]  5.91  2  2  0.02  100   0.002  Through     0     0     0
                                    O2   -O1    0.003
 m * [ 1-1 1] [ 0 0 1]  5.91  2  2  0.02  100   0.002  Through     0     0     0
                                    O2   -O1    0.003
 m * [ 1 1-1] [ 1 0-1]  5.91  2  2  0.02  100   0.001  Through     0     0     0
                                    O1   -O2    0.003
-1   ===================================  100       0  at          0     0     0
                                                    0
 
         T.R.A.N.S.F.O.R.M.A.T.I.O.N  M.A.T.R.I.X for CELL and HKL DATA
         ==============================================================
   Reduced->Convent         Input->Reduced       T = Input->Convent:    a' = T a
--------------------------------------------------------------------------------
(    -1     1     1 )   (     1     0     0 )   (     0     0     1 )     Det(T)
(     1     1    -1 ) X (   1/2   1/2   1/2 ) = (     1     1     0 )       =
(    -1     1    -1 )   (   1/2  -1/2   1/2 )   (    -1     1     0 )     2.000
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Cell Lattice  a       b       c    Alpha   Beta  Gamma Volume CrystalSystem Laue
--------------------------------------------------------------------------------
Input   tI  5.912   5.912   8.359  90.00  90.00  90.00    292   tetragonal   4/m
Reduced  P  5.910   5.911   5.911  60.02  60.01  60.01    146
Convent cF  8.359   8.360   8.360  89.97  90.00  90.00    584        Cubic  m-3m
 
:: Axial Lengths differ by 0.001 Ang.
 
:: Cell Angles differ 0.03 Deg. from (90/120)
                                                                                            "xs1606a in"  PLATON-ADDSYM    Page    5
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          Conventional, New or Pseudo Symmetry
================================================================================
 
Space Group  H-M:  Fm-3m
Space Group Hall: -F 4 2 3                              [Schoenflies: Oh^5  ]
Lattice Type: cF,  Centric,        Cubic, Order: 192(24), No: 225, Laue: m-3m
 
  Nr            ***** Symmetry Operation(s) *****
 
   1               X ,              Y ,              Z
   2             - Y ,              X ,              Z
   3             - X ,            - Y ,              Z
   4               Y ,            - X ,              Z
   5               X ,            - Y ,            - Z
   6               Y ,              X ,            - Z
   7             - X ,              Y ,            - Z
   8             - Y ,            - X ,            - Z
   9               Z ,              X ,              Y
  10             - X ,              Z ,              Y
  11             - Z ,            - X ,              Y
  12               X ,            - Z ,              Y
  13               Z ,            - X ,            - Y
  14               X ,              Z ,            - Y
  15             - Z ,              X ,            - Y
  16             - X ,            - Z ,            - Y
  17               Y ,              Z ,              X
  18             - Z ,            - Y ,            - X
  19             - Z ,              Y ,              X
  20               Z ,              Y ,            - X
  21               Z ,            - Y ,              X
  22               Y ,            - Z ,            - X
  23             - Y ,            - Z ,              X
  24             - Y ,              Z ,            - X
  25             - X ,            - Y ,            - Z
  26               Y ,            - X ,            - Z
  27               X ,              Y ,            - Z
  28             - Y ,              X ,            - Z
  29             - X ,              Y ,              Z
  30             - Y ,            - X ,              Z
  31               X ,            - Y ,              Z
  32               Y ,              X ,              Z
  33             - Z ,            - X ,            - Y
  34               X ,            - Z ,            - Y
  35               Z ,              X ,            - Y
  36             - X ,              Z ,            - Y
  37             - Z ,              X ,              Y
  38             - X ,            - Z ,              Y
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  39               Z ,            - X ,              Y
  40               X ,              Z ,              Y
  41             - Y ,            - Z ,            - X
  42               Z ,              Y ,              X
  43               Z ,            - Y ,            - X
  44             - Z ,            - Y ,              X
  45             - Z ,              Y ,            - X
  46             - Y ,              Z ,              X
  47               Y ,              Z ,            - X
  48               Y ,            - Z ,              X
  49               X ,        1/2 + Y ,        1/2 + Z
  50             - Y ,        1/2 + X ,        1/2 + Z
  51             - X ,        1/2 - Y ,        1/2 + Z
  52               Y ,        1/2 - X ,        1/2 + Z
  53               X ,        1/2 - Y ,        1/2 - Z
  54               Y ,        1/2 + X ,        1/2 - Z
  55             - X ,        1/2 + Y ,        1/2 - Z
  56             - Y ,        1/2 - X ,        1/2 - Z
  57               Z ,        1/2 + X ,        1/2 + Y
  58             - X ,        1/2 + Z ,        1/2 + Y
  59             - Z ,        1/2 - X ,        1/2 + Y
  60               X ,        1/2 - Z ,        1/2 + Y
  61               Z ,        1/2 - X ,        1/2 - Y
  62               X ,        1/2 + Z ,        1/2 - Y
  63             - Z ,        1/2 + X ,        1/2 - Y
  64             - X ,        1/2 - Z ,        1/2 - Y
  65               Y ,        1/2 + Z ,        1/2 + X
  66             - Z ,        1/2 - Y ,        1/2 - X
  67             - Z ,        1/2 + Y ,        1/2 + X
  68               Z ,        1/2 + Y ,        1/2 - X
  69               Z ,        1/2 - Y ,        1/2 + X
  70               Y ,        1/2 - Z ,        1/2 - X
  71             - Y ,        1/2 - Z ,        1/2 + X
  72             - Y ,        1/2 + Z ,        1/2 - X
  73             - X ,        1/2 - Y ,        1/2 - Z
  74               Y ,        1/2 - X ,        1/2 - Z
  75               X ,        1/2 + Y ,        1/2 - Z
  76             - Y ,        1/2 + X ,        1/2 - Z
  77             - X ,        1/2 + Y ,        1/2 + Z
  78             - Y ,        1/2 - X ,        1/2 + Z
  79               X ,        1/2 - Y ,        1/2 + Z
  80               Y ,        1/2 + X ,        1/2 + Z
  81             - Z ,        1/2 - X ,        1/2 - Y
  82               X ,        1/2 - Z ,        1/2 - Y
  83               Z ,        1/2 + X ,        1/2 - Y
  84             - X ,        1/2 + Z ,        1/2 - Y
  85             - Z ,        1/2 + X ,        1/2 + Y
  86             - X ,        1/2 - Z ,        1/2 + Y
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  87               Z ,        1/2 - X ,        1/2 + Y
  88               X ,        1/2 + Z ,        1/2 + Y
  89             - Y ,        1/2 - Z ,        1/2 - X
  90               Z ,        1/2 + Y ,        1/2 + X
  91               Z ,        1/2 - Y ,        1/2 - X
  92             - Z ,        1/2 - Y ,        1/2 + X
  93             - Z ,        1/2 + Y ,        1/2 - X
  94             - Y ,        1/2 + Z ,        1/2 + X
  95               Y ,        1/2 + Z ,        1/2 - X
  96               Y ,        1/2 - Z ,        1/2 + X
  97         1/2 + X ,              Y ,        1/2 + Z
  98         1/2 - Y ,              X ,        1/2 + Z
  99         1/2 - X ,            - Y ,        1/2 + Z
 100         1/2 + Y ,            - X ,        1/2 + Z
 101         1/2 + X ,            - Y ,        1/2 - Z
 102         1/2 + Y ,              X ,        1/2 - Z
 103         1/2 - X ,              Y ,        1/2 - Z
 104         1/2 - Y ,            - X ,        1/2 - Z
 105         1/2 + Z ,              X ,        1/2 + Y
 106         1/2 - X ,              Z ,        1/2 + Y
 107         1/2 - Z ,            - X ,        1/2 + Y
 108         1/2 + X ,            - Z ,        1/2 + Y
 109         1/2 + Z ,            - X ,        1/2 - Y
 110         1/2 + X ,              Z ,        1/2 - Y
 111         1/2 - Z ,              X ,        1/2 - Y
 112         1/2 - X ,            - Z ,        1/2 - Y