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crystals/zeolites/LIT.cif

 

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data_LIT

 

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#**************************************************************************

 

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#

 

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# CIF taken from the IZA-SC Database of Zeolite Structures

 

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# Ch. Baerlocher and L.B. McCusker

 

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# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 

 

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#

 

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# All data on this site have been placed in the public domain.

 

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# If you use this work in a scientific publication, you are obligated to

 

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# cite its origin.

 

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#

 

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# The atom coordinates and the cell parameters were optimized with DLS76

 

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# assuming a pure SiO2 composition.

 

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#

 

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#**************************************************************************

 

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_cell_length_a                  14.8440(0)

 

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_cell_length_b                   8.5940(0)

 

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_cell_length_c                   9.7840(0)

 

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_cell_angle_alpha               90.0000(0)

 

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_cell_angle_beta                90.0000(0)

 

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_cell_angle_gamma               90.0000(0)

 

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_symmetry_space_group_name_H-M   'P n m a'

 

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_symmetry_Int_Tables_number 62

 

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loop_

 

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_symmetry_equiv_pos_as_xyz

 

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'+x,+y,+z'

 

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'1/2-x,1/2+y,1/2+z'

 

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'+x,1/2-y,+z'

 

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'1/2-x,-y,1/2+z'

 

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'-x,-y,-z'

 

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'1/2+x,1/2-y,1/2-z'

 

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'-x,1/2+y,-z'

 

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'1/2+x,+y,1/2-z'

 

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loop_

 

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_atom_site_label

 

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_atom_site_type_symbol

 

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_atom_site_fract_x

 

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_atom_site_fract_y

 

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_atom_site_fract_z

 

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    O1    O     0.0555    0.9595    0.0990

 

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    O2    O     0.0393    0.2500    0.1795

 

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    O3    O     0.9406    0.0316    0.2935

 

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    O4    O     0.1147    0.0433    0.3413

 

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    O5    O     0.2156    0.4599    0.8165

 

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    O6    O     0.1799    0.7500    0.7513

 

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    O7    O     0.2068    0.5424    0.5581

 

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    O8    O     0.1613    0.7500    0.3734

 

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    T1    Si    0.0375    0.0711    0.2283

 

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    T2    Si    0.1654    0.5710    0.7081

 

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    T3    Si    0.1918    0.5722    0.3972

 

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