-    Na3H(SO4)2     -    Na3H(SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 35196 

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  P1_21/c_1 
Lattice parameters (Å):  8.6480  9.6480  9.1430 
Angles (°):  90.0  108.77  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/c_1 
Lattice parameters (Å):  8.5812  9.6449  9.1981 
Angles (°):  90.00  108.41  90.00 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition:  36 

Atomic positions (theoretical):

16:  0.1417  0.3078  0.8642 
16:  0.6313  0.3208  0.4070 
11:  0.0000  0.0000  0.0000 
11:  0.5000  0.0000  0.5000 
11:  0.7360  0.9996  0.2695 
11:  0.3839  0.1583  0.1321 
8:  0.1588  0.1562  0.8819 
8:  0.2569  0.3757  0.9982 
8:  0.9668  0.3459  0.8589 
8:  0.1625  0.3566  0.7219 
8:  0.6085  0.3613  0.5519 
8:  0.8103  0.3378  0.4234 
8:  0.5868  0.1746  0.3699 
8:  0.5356  0.4117  0.2821 
1:  0.8925  0.2591  0.8892 
16:  0.8583  0.8078  0.6358 
16:  0.3687  0.8208  0.0930 
11:  0.0000  0.5000  0.5000 
11:  0.5000  0.5000  0.0000 
11:  0.2640  0.4996  0.2305 
11:  0.6161  0.6583  0.3679 
8:  0.8412  0.6562  0.6181 
8:  0.7431  0.8757  0.5018 
8:  0.0332  0.8459  0.6411 
8:  0.8375  0.8566  0.7781 
8:  0.3915  0.8613  0.9481 
8:  0.1897  0.8378  0.0766 
8:  0.4132  0.6746  0.1301 
8:  0.4644  0.9117  0.2179 
1:  0.1075  0.7591  0.6108 
16:  0.8583  0.6922  0.1358 
16:  0.3687  0.6792  0.5930 
11:  0.2640  0.0004  0.7305 
11:  0.6161  0.8417  0.8679 
8:  0.8412  0.8438  0.1181 
8:  0.7431  0.6243  0.0018 
8:  0.0332  0.6541  0.1411 
8:  0.8375  0.6434  0.2781 
8:  0.3915  0.6387  0.4481 
8:  0.1897  0.6622  0.5766 
8:  0.4132  0.8254  0.6301 
8:  0.4644  0.5883  0.7179 
1:  0.1075  0.7409  0.1108 
16:  0.1417  0.1922  0.3642 
16:  0.6313  0.1792  0.9070 
11:  0.7360  0.5004  0.7695 
11:  0.3839  0.3417  0.6321 
8:  0.1588  0.3438  0.3819 
8:  0.2569  0.1243  0.4982 
8:  0.9668  0.1541  0.3589 
8:  0.1625  0.1434  0.2219 
8:  0.6085  0.1387  0.0519 
8:  0.8103  0.1622  0.9234 
8:  0.5868  0.3254  0.8699 
8:  0.5356  0.0883  0.7821 
1:  0.8925  0.2409  0.3892 
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.