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CIF (Crystallographic Information Format)
CIF was developed by the International Union of Crystallography. It was adopted in 1990 as a standard file structure for the archiving and distribution of crystallographic information. The full documentation and specifications of the format can be found here: https://www.iucr.org/resources/cif/documentation#docs.
CIF for mineral data
There are databases which allow you to download CIF files for various minerals.
The American Mineralogist Crystal Structure Database includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. It is a good source for mineral CIF files
Pay attention though! The CIF files available in this database correspond to published data in scientific publications. They can be minerals of unusual compositions or unusual conditions of pressure and temperature. Sometimes, basic minerals at ambient P and T are not in the database. The reason is simple: these structures are known and no one will publish a paper in American Mineralogist to describe the structure.
CIF files in Multigrain XRD
CIF files can used when creating synthetic datasets with PolyXSim for testing and learning Multigrain XRD.
Example of CIF file for Olivine
We made a CIF file for olivine in the Pnma space group.
data_Olivine
_audit_creation_method 'manual editing'
_chemical_name_systematic
;
Forsterite
;
_chemical_formula_sum '(Mg2) Si O4'
_cell_length_a 10.1902
_cell_length_b 5.9783
_cell_length_c 4.7534
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 289.58
_symmetry_cell_setting 'Orthorhombic'
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,y,1/2-z'
'-x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'
'1/2-x,1/2+y,z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_description
'Mg' 'Mg'
'Si' 'Si'
'O' 'O'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_z
_atom_site_fract_x
_atom_site_fract_y
_atom_site_occupancy
Mg1 'Mg' 0.00000 0.00000 0.00000 1.00000
Mg2 'Mg' 0.99090 0.27650 0.25000 1.00000
Si 'Si' 0.42780 0.09480 0.25000 1.00000
O1 'O' 0.76700 0.09250 0.25000 1.00000
O2 'O' 0.21540 0.44810 0.25000 1.00000
O3 'O' 0.28100 0.16400 0.03350 1.00000
But it do not work right. Some atoms are in double in the unit cell.
Here is the correction :
data_global _chemical_name_mineral 'Forsterite' loop_ _publ_author_name 'Miyake M' 'Nakamura H' 'Kojima H' 'Marumo F' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 594 _journal_page_last 598 _publ_section_title ; ; _database_code_amcsd 0001089 _chemical_formula_sum 'Mg2 Si O4' _cell_length_c 4.779 _cell_length_a 10.277 _cell_length_b 5.995 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 294.437 _exptl_crystal_density_diffrn 4.271 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_z _atom_site_fract_x _atom_site_fract_y _atom_site_occupancy Mg1 0.00000 0.00000 0.00000 1.0000 Mg2 0.99090 0.27650 0.25000 1.0000 Si 0.42780 0.09480 0.25000 1.00000 O1 0.76700 0.09250 0.25000 1.00000 O2 0.21540 0.44810 0.25000 1.00000 O3 0.28100 0.16400 0.03350 1.00000
But it has problem to run on PolyXSim. Here is the last correction, which give a correct crystal structure and can be read by PolyXSim.
