[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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