[Wien] Struct Gener with partial multiplicity ?

Ashwani Kumar ashwani.ism at gmail.com
Mon Jan 7 21:39:00 CET 2019


**************Best Wishes for Year 2019***************

Hi,
How to contruct a structure with fractional site occupancy by different
atoms.
**********************************************************************
formula: InEuCe(MoO4)3
Space group Name : I 41/a
Tetragonal Lattice : (5.25, 5.25, 11.49) & 90.0
_atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
       _atom_site_occupancy
    _atom_site_adp_type
    _atom_site_type_symbol
 In1  0.00000  0.25000  0.62500   0.50000 Uiso Ag
 Eu1  0.00000  0.25000  0.62500  0.50000 Uiso Eu
 Ce1  0.00000  0.25000  0.62500  0.50000 Uiso Ca
 Mo1  0.00000  0.25000  0.12500  1.50060 Uiso Mo
 O1  0.13361  0.01598  0.21022  1.50060 Uiso O
***************************************************************************
With given space group, unit cell gives two positions for cation which can
be split 50-50 for two different cations while required is three (33%).

thanks,
A. KUmar
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