-    REALGAR     -    AsS

 

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:  14  P2_1/n 
Lattice parameters (Å):  9.3270  13.5630  6.5900 
Angles (°):  90.0  106.46  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  9.3270  13.5630  6.5900 
Angles (°):  90  106.46  90 

Cell contents: 

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

Atomic positions (theoretical):

As:  0.1724  0.9154  0.7913 
As:  0.3989  0.1301  0.8404 
As:  0.3247  0.0951  0.1799 
As:  0.0119  0.0729  0.7246 
S:  0.3795  0.9753  0.7132 
S:  0.2808  0.9318  0.1427 
S:  0.1726  0.1731  0.6267 
S:  0.0735  0.1302  0.0577 
As:  0.3276  0.4154  0.7087 
As:  0.1011  0.6301  0.6596 
As:  0.1753  0.5951  0.3201 
As:  0.4881  0.5729  0.7754 
S:  0.1205  0.4753  0.7868 
S:  0.2192  0.4318  0.3573 
S:  0.3274  0.6731  0.8733 
S:  0.4265  0.6302  0.4423 
As:  0.8276  0.0846  0.2087 
As:  0.6011  0.8699  0.1596 
As:  0.6753  0.9049  0.8201 
As:  0.9881  0.9271  0.2754 
S:  0.6205  0.0247  0.2868 
S:  0.7192  0.0682  0.8573 
S:  0.8274  0.8269  0.3733 
S:  0.9265  0.8698  0.9423 
As:  0.6724  0.5846  0.2913 
As:  0.8989  0.3699  0.3404 
As:  0.8247  0.4049  0.6799 
As:  0.5119  0.4271  0.2246 
S:  0.8795  0.5247  0.2132 
S:  0.7808  0.5682  0.6427 
S:  0.6726  0.3269  0.1267 
S:  0.5735  0.3698  0.5577 
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.