-    FANGITE     -    Tl3AsS4

 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  62  Pnma 
Lattice parameters (Å):  8.8940  10.8550  9.0790 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  8.1786  9.6132  8.4402 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Tl:  0.0752  0.0462  0.1980 
Tl:  0.4047  0.2500  0.8793 
As:  0.2991  0.2500  0.4725 
S:  0.3209  0.2500  0.2109 
S:  0.0492  0.2500  0.9296 
S:  0.1554  0.0686  0.5371 
Tl:  0.4248  0.9538  0.6980 
Tl:  0.0953  0.7500  0.3793 
As:  0.2009  0.7500  0.9725 
S:  0.1791  0.7500  0.7109 
S:  0.4508  0.7500  0.4296 
S:  0.3446  0.9314  0.0371 
Tl:  0.9248  0.5462  0.8020 
Tl:  0.5953  0.7500  0.1207 
As:  0.7009  0.7500  0.5275 
S:  0.6791  0.7500  0.7891 
S:  0.9508  0.7500  0.0704 
S:  0.8446  0.5686  0.4629 
Tl:  0.5752  0.4538  0.3020 
Tl:  0.9047  0.2500  0.6207 
As:  0.7991  0.2500  0.0275 
S:  0.8209  0.2500  0.2891 
S:  0.5492  0.2500  0.5704 
S:  0.6554  0.4314  0.9629 
Tl:  0.9248  0.9538  0.8020 
S:  0.8446  0.9314  0.4629 
Tl:  0.5752  0.0462  0.3020 
S:  0.6554  0.0686  0.9629 
Tl:  0.0752  0.4538  0.1980 
S:  0.1554  0.4314  0.5371 
Tl:  0.4248  0.5462  0.6980 
S:  0.3446  0.5686  0.0371 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

  
Nx:  Ny:  Nz:    
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.